N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate

C61H62F2N16O4S2 — CID 158501948

IUPACN-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4-c4cn[nH]c4)c3)n2)C1.N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4-c4cn[nH]c4)c3)n2)C1
InChIInChI=1S/C33H35FN8O3S.C28H27FN8OS/c1-33(2,3)45-32(44)38-24-9-7-13-41(19-24)29-26(34)11-6-12-27(29)39-30(43)28-20-46-31(40-28)23-16-37-42(18-23)17-21-8-4-5-10-25(21)22-14-35-36-15-22;29-23-8-3-9-24(26(23)36-10-4-6-21(30)16-36)34-27(38)25-17-39-28(35-25)20-13-33-37(15-20)14-18-5-1-2-7-22(18)19-11-31-32-12-19/h4-6,8,10-12,14-16,18,20,24H,7,9,13,17,19H2,1-3H3,(H,35,36)(H,38,44)(H,39,43);1-3,5,7-9,11-13,15,17,21H,4,6,10,14,16,30H2,(H,31,32)(H,34,38)/t24-;21-/m11/s1
InChIKeyHJZPXCLFDFVYPM-XDAHSEGUSA-N
MW1185.40 g/mol
LogP11.09
Rot. Bonds15

About N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate

N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate (PubChem CID 158501948) has the molecular formula C61H62F2N16O4S2 and a molecular weight of 1185.40 g/mol. Its IUPAC name is N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound NameN-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate
PubChem CID158501948
Molecular FormulaC61H62F2N16O4S2
Molecular Weight1185.40 g/mol
Exact Mass1184.45
IUPAC NameN-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4-c4cn[nH]c4)c3)n2)C1.N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4-c4cn[nH]c4)c3)n2)C1
InChIInChI=1S/C33H35FN8O3S.C28H27FN8OS/c1-33(2,3)45-32(44)38-24-9-7-13-41(19-24)29-26(34)11-6-12-27(29)39-30(43)28-20-46-31(40-28)23-16-37-42(18-23)17-21-8-4-5-10-25(21)22-14-35-36-15-22;29-23-8-3-9-24(26(23)36-10-4-6-21(30)16-36)34-27(38)25-17-39-28(35-25)20-13-33-37(15-20)14-18-5-1-2-7-22(18)19-11-31-32-12-19/h4-6,8,10-12,14-16,18,20,24H,7,9,13,17,19H2,1-3H3,(H,35,36)(H,38,44)(H,39,43);1-3,5,7-9,11-13,15,17,21H,4,6,10,14,16,30H2,(H,31,32)(H,34,38)/t24-;21-/m11/s1
InChIKeyHJZPXCLFDFVYPM-XDAHSEGUSA-N
XLogP11.09
TPSA247.81 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001185.40
LogP ≤ 511.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate?
The IUPAC name of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate (CID 158501948) is N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate.
What is the SMILES notation for N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate?
The canonical SMILES for N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4-c4cn[nH]c4)c3)n2)C1.N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4-c4cn[nH]c4)c3)n2)C1.
What is the InChIKey of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate?
The InChIKey is HJZPXCLFDFVYPM-XDAHSEGUSA-N. The full InChI is InChI=1S/C33H35FN8O3S.C28H27FN8OS/c1-33(2,3)45-32(44)38-24-9-7-13-41(19-24)29-26(34)11-6-12-27(29)39-30(43)28-20-46-31(40-28)23-16-37-42(18-23)17-21-8-4-5-10-25(21)22-14-35-36-15-22;29-23-8-3-9-24(26(23)36-10-4-6-21(30)16-36)34-27(38)25-17-39-28(35-25)20-13-33-37(15-20)14-18-5-1-2-7-22(18)19-11-31-32-12-19/h4-6,8,10-12,14-16,18,20,24H,7,9,13,17,19H2,1-3H3,(H,35,36)(H,38,44)(H,39,43);1-3,5,7-9,11-13,15,17,21H,4,6,10,14,16,30H2,(H,31,32)(H,34,38)/t24-;21-/m11/s1.
What are the key properties of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate?
N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate has a molecular weight of 1185.40 g/mol, XLogP of 11.09, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-[1-[[2-(1H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 158501948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).