N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide

C27H28F3N7O — CID 130305793

IUPACN-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)c(-c3ncn[nH]3)cc2F)C1)C1CCCC1
InChIInChI=1S/C27H28F3N7O/c28-15-8-18-20(12-31-24(18)21(29)9-15)23-19(25-32-13-33-37-25)11-22(30)26(36-23)34-16-6-3-7-17(10-16)35-27(38)14-4-1-2-5-14/h8-9,11-14,16-17,31H,1-7,10H2,(H,34,36)(H,35,38)(H,32,33,37)/t16-,17+/m0/s1
InChIKeyJYLDYVABNBUUSE-DLBZAZTESA-N
MW523.56 g/mol
LogP5.46
Rot. Bonds6

About N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide

N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide (PubChem CID 130305793) has the molecular formula C27H28F3N7O and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide
PubChem CID130305793
Molecular FormulaC27H28F3N7O
Molecular Weight523.56 g/mol
Exact Mass523.23
IUPAC NameN-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)c(-c3ncn[nH]3)cc2F)C1)C1CCCC1
InChIInChI=1S/C27H28F3N7O/c28-15-8-18-20(12-31-24(18)21(29)9-15)23-19(25-32-13-33-37-25)11-22(30)26(36-23)34-16-6-3-7-17(10-16)35-27(38)14-4-1-2-5-14/h8-9,11-14,16-17,31H,1-7,10H2,(H,34,36)(H,35,38)(H,32,33,37)/t16-,17+/m0/s1
InChIKeyJYLDYVABNBUUSE-DLBZAZTESA-N
XLogP5.46
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide?
The IUPAC name of N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide (CID 130305793) is N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide is O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)c(-c3ncn[nH]3)cc2F)C1)C1CCCC1.
What is the InChIKey of N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide?
The InChIKey is JYLDYVABNBUUSE-DLBZAZTESA-N. The full InChI is InChI=1S/C27H28F3N7O/c28-15-8-18-20(12-31-24(18)21(29)9-15)23-19(25-32-13-33-37-25)11-22(30)26(36-23)34-16-6-3-7-17(10-16)35-27(38)14-4-1-2-5-14/h8-9,11-14,16-17,31H,1-7,10H2,(H,34,36)(H,35,38)(H,32,33,37)/t16-,17+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide?
N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide has a molecular weight of 523.56 g/mol, XLogP of 5.46, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide is sourced from PubChem (CID 130305793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).