(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

C28H29F3N6O2 — CID 57397299

IUPAC(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
SMILESCn1ncnc1Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
InChIInChI=1S/C28H29F3N6O2/c1-35-25(33-16-34-35)15-36-13-17(26-22(30)3-2-4-24(26)36)14-37(19-6-7-19)27(38)20-12-32-10-9-28(20,39)18-5-8-21(29)23(31)11-18/h2-5,8,11,13,16,19-20,32,39H,6-7,9-10,12,14-15H2,1H3/t20-,28+/m1/s1
InChIKeyVAJPKQSBDSQSPA-NGOKVRLYSA-N
MW538.57 g/mol
LogP3.22
Rot. Bonds7

About (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 57397299) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
PubChem CID57397299
Molecular FormulaC28H29F3N6O2
Molecular Weight538.57 g/mol
Exact Mass538.23
IUPAC Name(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
SMILESCn1ncnc1Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
InChIInChI=1S/C28H29F3N6O2/c1-35-25(33-16-34-35)15-36-13-17(26-22(30)3-2-4-24(26)36)14-37(19-6-7-19)27(38)20-12-32-10-9-28(20,39)18-5-8-21(29)23(31)11-18/h2-5,8,11,13,16,19-20,32,39H,6-7,9-10,12,14-15H2,1H3/t20-,28+/m1/s1
InChIKeyVAJPKQSBDSQSPA-NGOKVRLYSA-N
XLogP3.22
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (CID 57397299) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is Cn1ncnc1Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21.
What is the InChIKey of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
The InChIKey is VAJPKQSBDSQSPA-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-35-25(33-16-34-35)15-36-13-17(26-22(30)3-2-4-24(26)36)14-37(19-6-7-19)27(38)20-12-32-10-9-28(20,39)18-5-8-21(29)23(31)11-18/h2-5,8,11,13,16,19-20,32,39H,6-7,9-10,12,14-15H2,1H3/t20-,28+/m1/s1.
What are the key properties of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 538.57 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57397299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).