(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C77H79F9N16O5 — CID 163887558

IUPAC(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCC(=O)[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(-c5c(C)noc5C)ccc43)n2)C1.Cc1noc(C)c1-c1ccc2c(c1)CC=C2c1nc(N[C@@H]2CNC[C@H](C(=O)N(C)C)C2)ncc1C(F)(F)F.Cc1nocc1-c1ccc2c(c1)CC=C2c1nc(N[C@H]2CCCNC2)ncc1C(F)(F)F
InChIInChI=1S/C27H29F3N6O2.C27H28F3N5O2.C23H22F3N5O/c1-14-23(15(2)38-35-14)17-6-7-20-16(9-17)5-8-21(20)24-22(27(28,29)30)13-32-26(34-24)33-19-10-18(11-31-12-19)25(37)36(3)4;1-4-23(36)18-10-19(12-31-11-18)33-26-32-13-22(27(28,29)30)25(34-26)21-8-5-16-9-17(6-7-20(16)21)24-14(2)35-37-15(24)3;1-13-19(12-32-31-13)15-4-6-17-14(9-15)5-7-18(17)21-20(23(24,25)26)11-28-22(30-21)29-16-3-2-8-27-10-16/h6-9,13,18-19,31H,5,10-12H2,1-4H3,(H,32,33,34);6-9,13,18-19,31H,4-5,10-12H2,1-3H3,(H,32,33,34);4,6-7,9,11-12,16,27H,2-3,5,8,10H2,1H3,(H,28,29,30)/t2*18-,19+;16-/m110/s1
InChIKeyPYSRFVXXXVVECP-KFGRIUSGSA-N
MW1479.57 g/mol
LogP13.97
Rot. Bonds15

About (3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163887558) has the molecular formula C77H79F9N16O5 and a molecular weight of 1479.57 g/mol. Its IUPAC name is (3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID163887558
Molecular FormulaC77H79F9N16O5
Molecular Weight1479.57 g/mol
Exact Mass1478.63
IUPAC Name(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCC(=O)[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(-c5c(C)noc5C)ccc43)n2)C1.Cc1noc(C)c1-c1ccc2c(c1)CC=C2c1nc(N[C@@H]2CNC[C@H](C(=O)N(C)C)C2)ncc1C(F)(F)F.Cc1nocc1-c1ccc2c(c1)CC=C2c1nc(N[C@H]2CCCNC2)ncc1C(F)(F)F
InChIInChI=1S/C27H29F3N6O2.C27H28F3N5O2.C23H22F3N5O/c1-14-23(15(2)38-35-14)17-6-7-20-16(9-17)5-8-21(20)24-22(27(28,29)30)13-32-26(34-24)33-19-10-18(11-31-12-19)25(37)36(3)4;1-4-23(36)18-10-19(12-31-11-18)33-26-32-13-22(27(28,29)30)25(34-26)21-8-5-16-9-17(6-7-20(16)21)24-14(2)35-37-15(24)3;1-13-19(12-32-31-13)15-4-6-17-14(9-15)5-7-18(17)21-20(23(24,25)26)11-28-22(30-21)29-16-3-2-8-27-10-16/h6-9,13,18-19,31H,5,10-12H2,1-4H3,(H,32,33,34);6-9,13,18-19,31H,4-5,10-12H2,1-3H3,(H,32,33,34);4,6-7,9,11-12,16,27H,2-3,5,8,10H2,1H3,(H,28,29,30)/t2*18-,19+;16-/m110/s1
InChIKeyPYSRFVXXXVVECP-KFGRIUSGSA-N
XLogP13.97
TPSA264.99 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001479.57
LogP ≤ 513.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze (3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of (3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 163887558) is (3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for (3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for (3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CCC(=O)[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(-c5c(C)noc5C)ccc43)n2)C1.Cc1noc(C)c1-c1ccc2c(c1)CC=C2c1nc(N[C@@H]2CNC[C@H](C(=O)N(C)C)C2)ncc1C(F)(F)F.Cc1nocc1-c1ccc2c(c1)CC=C2c1nc(N[C@H]2CCCNC2)ncc1C(F)(F)F.
What is the InChIKey of (3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is PYSRFVXXXVVECP-KFGRIUSGSA-N. The full InChI is InChI=1S/C27H29F3N6O2.C27H28F3N5O2.C23H22F3N5O/c1-14-23(15(2)38-35-14)17-6-7-20-16(9-17)5-8-21(20)24-22(27(28,29)30)13-32-26(34-24)33-19-10-18(11-31-12-19)25(37)36(3)4;1-4-23(36)18-10-19(12-31-11-18)33-26-32-13-22(27(28,29)30)25(34-26)21-8-5-16-9-17(6-7-20(16)21)24-14(2)35-37-15(24)3;1-13-19(12-32-31-13)15-4-6-17-14(9-15)5-7-18(17)21-20(23(24,25)26)11-28-22(30-21)29-16-3-2-8-27-10-16/h6-9,13,18-19,31H,5,10-12H2,1-4H3,(H,32,33,34);6-9,13,18-19,31H,4-5,10-12H2,1-3H3,(H,32,33,34);4,6-7,9,11-12,16,27H,2-3,5,8,10H2,1H3,(H,28,29,30)/t2*18-,19+;16-/m110/s1.
What are the key properties of (3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 1479.57 g/mol, XLogP of 13.97, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide;1-[(3R,5S)-5-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-1-one;4-[5-(3-methyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163887558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).