N-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide

C26H31F2N7O2 — CID 155526216

IUPACN-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)C4CCC(F)(F)C4)[C@@H](C)C3)c2C)cn1
InChIInChI=1S/C26H31F2N7O2/c1-16-4-5-20(11-29-16)24(36)32-22-14-35-23(30-15-31-35)21(18(22)3)13-33-8-9-34(17(2)12-33)25(37)19-6-7-26(27,28)10-19/h4-5,11,14-15,17,19H,6-10,12-13H2,1-3H3,(H,32,36)/t17-,19?/m0/s1
InChIKeyKSONTCNSIWBUPP-KKFHFHRHSA-N
MW511.58 g/mol
LogP3.46
Rot. Bonds5

About N-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide

N-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide (PubChem CID 155526216) has the molecular formula C26H31F2N7O2 and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide
PubChem CID155526216
Molecular FormulaC26H31F2N7O2
Molecular Weight511.58 g/mol
Exact Mass511.25
IUPAC NameN-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)C4CCC(F)(F)C4)[C@@H](C)C3)c2C)cn1
InChIInChI=1S/C26H31F2N7O2/c1-16-4-5-20(11-29-16)24(36)32-22-14-35-23(30-15-31-35)21(18(22)3)13-33-8-9-34(17(2)12-33)25(37)19-6-7-26(27,28)10-19/h4-5,11,14-15,17,19H,6-10,12-13H2,1-3H3,(H,32,36)/t17-,19?/m0/s1
InChIKeyKSONTCNSIWBUPP-KKFHFHRHSA-N
XLogP3.46
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide (CID 155526216) is N-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)C4CCC(F)(F)C4)[C@@H](C)C3)c2C)cn1.
What is the InChIKey of N-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is KSONTCNSIWBUPP-KKFHFHRHSA-N. The full InChI is InChI=1S/C26H31F2N7O2/c1-16-4-5-20(11-29-16)24(36)32-22-14-35-23(30-15-31-35)21(18(22)3)13-33-8-9-34(17(2)12-33)25(37)19-6-7-26(27,28)10-19/h4-5,11,14-15,17,19H,6-10,12-13H2,1-3H3,(H,32,36)/t17-,19?/m0/s1.
What are the key properties of N-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide?
N-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[[(3S)-4-(3,3-difluorocyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 155526216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).