(3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C72H74F18N16O4 — CID 159256230

IUPAC(3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CC(n2ccc(C(F)(F)F)n2)C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC(n2ccc(C3CC3)n2)C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC(n2nccc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC(n2nccc2C2CC2)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/2C19H21F3N4O.2C17H16F6N4O/c20-15-8-17(22)16(21)6-12(15)5-13(23)7-19(27)25-9-14(10-25)26-4-3-18(24-26)11-1-2-11;20-15-8-17(22)16(21)6-12(15)5-13(23)7-19(27)25-9-14(10-25)26-18(3-4-24-26)11-1-2-11;18-12-6-14(20)13(19)4-9(12)3-10(24)5-16(28)26-7-11(8-26)27-2-1-15(25-27)17(21,22)23;18-12-6-14(20)13(19)4-9(12)3-10(24)5-16(28)26-7-11(8-26)27-15(1-2-25-27)17(21,22)23/h2*3-4,6,8,11,13-14H,1-2,5,7,9-10,23H2;2*1-2,4,6,10-11H,3,5,7-8,24H2/t2*13-;2*10-/m1111/s1
InChIKeyKVXWNYQGKJGEIP-PBWFVAODSA-N
MW1569.46 g/mol
LogP10.37
Rot. Bonds22

About (3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 159256230) has the molecular formula C72H74F18N16O4 and a molecular weight of 1569.46 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID159256230
Molecular FormulaC72H74F18N16O4
Molecular Weight1569.46 g/mol
Exact Mass1568.58
IUPAC Name(3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CC(n2ccc(C(F)(F)F)n2)C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC(n2ccc(C3CC3)n2)C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC(n2nccc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC(n2nccc2C2CC2)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/2C19H21F3N4O.2C17H16F6N4O/c20-15-8-17(22)16(21)6-12(15)5-13(23)7-19(27)25-9-14(10-25)26-4-3-18(24-26)11-1-2-11;20-15-8-17(22)16(21)6-12(15)5-13(23)7-19(27)25-9-14(10-25)26-18(3-4-24-26)11-1-2-11;18-12-6-14(20)13(19)4-9(12)3-10(24)5-16(28)26-7-11(8-26)27-2-1-15(25-27)17(21,22)23;18-12-6-14(20)13(19)4-9(12)3-10(24)5-16(28)26-7-11(8-26)27-15(1-2-25-27)17(21,22)23/h2*3-4,6,8,11,13-14H,1-2,5,7,9-10,23H2;2*1-2,4,6,10-11H,3,5,7-8,24H2/t2*13-;2*10-/m1111/s1
InChIKeyKVXWNYQGKJGEIP-PBWFVAODSA-N
XLogP10.37
TPSA256.60 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001569.46
LogP ≤ 510.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 159256230) is (3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CC(n2ccc(C(F)(F)F)n2)C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC(n2ccc(C3CC3)n2)C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC(n2nccc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC(n2nccc2C2CC2)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is KVXWNYQGKJGEIP-PBWFVAODSA-N. The full InChI is InChI=1S/2C19H21F3N4O.2C17H16F6N4O/c20-15-8-17(22)16(21)6-12(15)5-13(23)7-19(27)25-9-14(10-25)26-4-3-18(24-26)11-1-2-11;20-15-8-17(22)16(21)6-12(15)5-13(23)7-19(27)25-9-14(10-25)26-18(3-4-24-26)11-1-2-11;18-12-6-14(20)13(19)4-9(12)3-10(24)5-16(28)26-7-11(8-26)27-2-1-15(25-27)17(21,22)23;18-12-6-14(20)13(19)4-9(12)3-10(24)5-16(28)26-7-11(8-26)27-15(1-2-25-27)17(21,22)23/h2*3-4,6,8,11,13-14H,1-2,5,7,9-10,23H2;2*1-2,4,6,10-11H,3,5,7-8,24H2/t2*13-;2*10-/m1111/s1.
What are the key properties of (3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 1569.46 g/mol, XLogP of 10.37, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 159256230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).