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

C32H36FN7O2S2 — CID 59321356

IUPACN-[[1-[(2S)-2-amino-3-methylbutanoyl]-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)[C@@H](N)C(C)C)CC4)c3F)s2)c1
InChIInChI=1S/C32H36FN7O2S2/c1-20(2)27(34)30(42)40-15-11-32(12-16-40,22-7-5-4-6-8-22)19-38-29(41)28-26(33)23(10-14-36-28)43-25-18-37-31(44-25)39-24-17-21(3)9-13-35-24/h4-10,13-14,17-18,20,27H,11-12,15-16,19,34H2,1-3H3,(H,38,41)(H,35,37,39)/t27-/m0/s1
InChIKeyHNOSQRLHCPKVCJ-MHZLTWQESA-N
MW633.82 g/mol
LogP5.55
Rot. Bonds10

About N-[[1-[(2S)-2-amino-3-methylbutanoyl]-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-[(2S)-2-amino-3-methylbutanoyl]-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 59321356) has the molecular formula C32H36FN7O2S2 and a molecular weight of 633.82 g/mol. Its IUPAC name is N-[[1-[(2S)-2-amino-3-methylbutanoyl]-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-[(2S)-2-amino-3-methylbutanoyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID59321356
Molecular FormulaC32H36FN7O2S2
Molecular Weight633.82 g/mol
Exact Mass633.24
IUPAC NameN-[[1-[(2S)-2-amino-3-methylbutanoyl]-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)[C@@H](N)C(C)C)CC4)c3F)s2)c1
InChIInChI=1S/C32H36FN7O2S2/c1-20(2)27(34)30(42)40-15-11-32(12-16-40,22-7-5-4-6-8-22)19-38-29(41)28-26(33)23(10-14-36-28)43-25-18-37-31(44-25)39-24-17-21(3)9-13-35-24/h4-10,13-14,17-18,20,27H,11-12,15-16,19,34H2,1-3H3,(H,38,41)(H,35,37,39)/t27-/m0/s1
InChIKeyHNOSQRLHCPKVCJ-MHZLTWQESA-N
XLogP5.55
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2S)-2-amino-3-methylbutanoyl]-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-[(2S)-2-amino-3-methylbutanoyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 59321356) is N-[[1-[(2S)-2-amino-3-methylbutanoyl]-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-[(2S)-2-amino-3-methylbutanoyl]-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-[(2S)-2-amino-3-methylbutanoyl]-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)[C@@H](N)C(C)C)CC4)c3F)s2)c1.
What is the InChIKey of N-[[1-[(2S)-2-amino-3-methylbutanoyl]-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 HNOSQRLHCPKVCJ-MHZLTWQESA-N. The full InChI is InChI=1S/C32H36FN7O2S2/c1-20(2)27(34)30(42)40-15-11-32(12-16-40,22-7-5-4-6-8-22)19-38-29(41)28-26(33)23(10-14-36-28)43-25-18-37-31(44-25)39-24-17-21(3)9-13-35-24/h4-10,13-14,17-18,20,27H,11-12,15-16,19,34H2,1-3H3,(H,38,41)(H,35,37,39)/t27-/m0/s1.
What are the key properties of N-[[1-[(2S)-2-amino-3-methylbutanoyl]-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-[(2S)-2-amino-3-methylbutanoyl]-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 633.82 g/mol, XLogP of 5.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2S)-2-amino-3-methylbutanoyl]-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 59321356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).