N-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

C33H35FN6O2S2 — CID 25032772

IUPACN-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)C5CCCC5)CC4)c3F)s2)c1
InChIInChI=1S/C33H35FN6O2S2/c1-22-11-15-35-26(19-22)39-32-37-20-27(44-32)43-25-12-16-36-29(28(25)34)30(41)38-21-33(24-9-3-2-4-10-24)13-17-40(18-14-33)31(42)23-7-5-6-8-23/h2-4,9-12,15-16,19-20,23H,5-8,13-14,17-18,21H2,1H3,(H,38,41)(H,35,37,39)
InChIKeyFNYFKSLWBCHRKT-UHFFFAOYSA-N
MW630.82 g/mol
LogP6.76
Rot. Bonds9

About N-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

N-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 25032772) has the molecular formula C33H35FN6O2S2 and a molecular weight of 630.82 g/mol. Its IUPAC name is N-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID25032772
Molecular FormulaC33H35FN6O2S2
Molecular Weight630.82 g/mol
Exact Mass630.22
IUPAC NameN-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)C5CCCC5)CC4)c3F)s2)c1
InChIInChI=1S/C33H35FN6O2S2/c1-22-11-15-35-26(19-22)39-32-37-20-27(44-32)43-25-12-16-36-29(28(25)34)30(41)38-21-33(24-9-3-2-4-10-24)13-17-40(18-14-33)31(42)23-7-5-6-8-23/h2-4,9-12,15-16,19-20,23H,5-8,13-14,17-18,21H2,1H3,(H,38,41)(H,35,37,39)
InChIKeyFNYFKSLWBCHRKT-UHFFFAOYSA-N
XLogP6.76
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of N-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 25032772) is N-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)C5CCCC5)CC4)c3F)s2)c1.
What is the InChIKey of N-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is FNYFKSLWBCHRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O2S2/c1-22-11-15-35-26(19-22)39-32-37-20-27(44-32)43-25-12-16-36-29(28(25)34)30(41)38-21-33(24-9-3-2-4-10-24)13-17-40(18-14-33)31(42)23-7-5-6-8-23/h2-4,9-12,15-16,19-20,23H,5-8,13-14,17-18,21H2,1H3,(H,38,41)(H,35,37,39).
What are the key properties of N-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
N-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 630.82 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyclopentanecarbonyl)-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 25032772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).