(3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate

C45H50F2N8O4 — CID 159654730

IUPAC(3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate
SMILESCc1cc(-c2cc(CC(=O)[C@@H](N)Cc3ccc(F)cc3)n(C)n2)ccn1.Cc1cc(-c2cc(CC(=O)[C@H](Cc3ccc(F)cc3)NC(=O)OC(C)(C)C)n(C)n2)ccn1
InChIInChI=1S/C25H29FN4O3.C20H21FN4O/c1-16-12-18(10-11-27-16)21-14-20(30(5)29-21)15-23(31)22(28-24(32)33-25(2,3)4)13-17-6-8-19(26)9-7-17;1-13-9-15(7-8-23-13)19-11-17(25(2)24-19)12-20(26)18(22)10-14-3-5-16(21)6-4-14/h6-12,14,22H,13,15H2,1-5H3,(H,28,32);3-9,11,18H,10,12,22H2,1-2H3/t22-;18-/m00/s1
InChIKeyMSAKFEOZEVKARA-XHBOBUFASA-N
MW804.94 g/mol
LogP6.79
Rot. Bonds13

About (3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate

(3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate (PubChem CID 159654730) has the molecular formula C45H50F2N8O4 and a molecular weight of 804.94 g/mol. Its IUPAC name is (3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate
PubChem CID159654730
Molecular FormulaC45H50F2N8O4
Molecular Weight804.94 g/mol
Exact Mass804.39
IUPAC Name(3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate
SMILESCc1cc(-c2cc(CC(=O)[C@@H](N)Cc3ccc(F)cc3)n(C)n2)ccn1.Cc1cc(-c2cc(CC(=O)[C@H](Cc3ccc(F)cc3)NC(=O)OC(C)(C)C)n(C)n2)ccn1
InChIInChI=1S/C25H29FN4O3.C20H21FN4O/c1-16-12-18(10-11-27-16)21-14-20(30(5)29-21)15-23(31)22(28-24(32)33-25(2,3)4)13-17-6-8-19(26)9-7-17;1-13-9-15(7-8-23-13)19-11-17(25(2)24-19)12-20(26)18(22)10-14-3-5-16(21)6-4-14/h6-12,14,22H,13,15H2,1-5H3,(H,28,32);3-9,11,18H,10,12,22H2,1-2H3/t22-;18-/m00/s1
InChIKeyMSAKFEOZEVKARA-XHBOBUFASA-N
XLogP6.79
TPSA159.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.94
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate?
The IUPAC name of (3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate (CID 159654730) is (3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for (3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate?
The canonical SMILES for (3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate is Cc1cc(-c2cc(CC(=O)[C@@H](N)Cc3ccc(F)cc3)n(C)n2)ccn1.Cc1cc(-c2cc(CC(=O)[C@H](Cc3ccc(F)cc3)NC(=O)OC(C)(C)C)n(C)n2)ccn1.
What is the InChIKey of (3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate?
The InChIKey is MSAKFEOZEVKARA-XHBOBUFASA-N. The full InChI is InChI=1S/C25H29FN4O3.C20H21FN4O/c1-16-12-18(10-11-27-16)21-14-20(30(5)29-21)15-23(31)22(28-24(32)33-25(2,3)4)13-17-6-8-19(26)9-7-17;1-13-9-15(7-8-23-13)19-11-17(25(2)24-19)12-20(26)18(22)10-14-3-5-16(21)6-4-14/h6-12,14,22H,13,15H2,1-5H3,(H,28,32);3-9,11,18H,10,12,22H2,1-2H3/t22-;18-/m00/s1.
What are the key properties of (3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate?
(3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate has a molecular weight of 804.94 g/mol, XLogP of 6.79, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(4-fluorophenyl)-1-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]butan-2-one;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159654730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).