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

C55H54F6N12O4S2 — CID 159241868

IUPACN-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-[[2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4cccc(F)c4F)c3)n2)C1.N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4cccc(F)c4F)c3)n2)C1
InChIInChI=1S/C30H31F3N6O3S.C25H23F3N6OS/c1-30(2,3)42-29(41)35-20-8-6-12-38(16-20)26-22(32)10-5-11-23(26)36-27(40)24-17-43-28(37-24)19-13-34-39(15-19)14-18-7-4-9-21(31)25(18)33;26-18-6-1-4-15(22(18)28)11-34-12-16(10-30-34)25-32-21(14-36-25)24(35)31-20-8-2-7-19(27)23(20)33-9-3-5-17(29)13-33/h4-5,7,9-11,13,15,17,20H,6,8,12,14,16H2,1-3H3,(H,35,41)(H,36,40);1-2,4,6-8,10,12,14,17H,3,5,9,11,13,29H2,(H,31,35)/t20-;17-/m11/s1
InChIKeyKUEUBKOKWTXNDH-GPIYMFQDSA-N
MW1125.24 g/mol
LogP10.87
Rot. Bonds13

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

N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-[[2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate (PubChem CID 159241868) has the molecular formula C55H54F6N12O4S2 and a molecular weight of 1125.24 g/mol. Its IUPAC name is N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-[[2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound NameN-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-[[2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate
PubChem CID159241868
Molecular FormulaC55H54F6N12O4S2
Molecular Weight1125.24 g/mol
Exact Mass1124.37
IUPAC NameN-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-[[2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4cccc(F)c4F)c3)n2)C1.N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4cccc(F)c4F)c3)n2)C1
InChIInChI=1S/C30H31F3N6O3S.C25H23F3N6OS/c1-30(2,3)42-29(41)35-20-8-6-12-38(16-20)26-22(32)10-5-11-23(26)36-27(40)24-17-43-28(37-24)19-13-34-39(15-19)14-18-7-4-9-21(31)25(18)33;26-18-6-1-4-15(22(18)28)11-34-12-16(10-30-34)25-32-21(14-36-25)24(35)31-20-8-2-7-19(27)23(20)33-9-3-5-17(29)13-33/h4-5,7,9-11,13,15,17,20H,6,8,12,14,16H2,1-3H3,(H,35,41)(H,36,40);1-2,4,6-8,10,12,14,17H,3,5,9,11,13,29H2,(H,31,35)/t20-;17-/m11/s1
InChIKeyKUEUBKOKWTXNDH-GPIYMFQDSA-N
XLogP10.87
TPSA190.45 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.24
LogP ≤ 510.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-[[2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]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-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-[[2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?
The IUPAC name of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-[[2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate (CID 159241868) is N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-[[2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate.
What is the SMILES notation for N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-[[2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?
The canonical SMILES for N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-[[2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4cccc(F)c4F)c3)n2)C1.N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4cccc(F)c4F)c3)n2)C1.
What is the InChIKey of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-[[2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?
The InChIKey is KUEUBKOKWTXNDH-GPIYMFQDSA-N. The full InChI is InChI=1S/C30H31F3N6O3S.C25H23F3N6OS/c1-30(2,3)42-29(41)35-20-8-6-12-38(16-20)26-22(32)10-5-11-23(26)36-27(40)24-17-43-28(37-24)19-13-34-39(15-19)14-18-7-4-9-21(31)25(18)33;26-18-6-1-4-15(22(18)28)11-34-12-16(10-30-34)25-32-21(14-36-25)24(35)31-20-8-2-7-19(27)23(20)33-9-3-5-17(29)13-33/h4-5,7,9-11,13,15,17,20H,6,8,12,14,16H2,1-3H3,(H,35,41)(H,36,40);1-2,4,6-8,10,12,14,17H,3,5,9,11,13,29H2,(H,31,35)/t20-;17-/m11/s1.
What are the key properties of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-[[2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?
N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-[[2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate has a molecular weight of 1125.24 g/mol, XLogP of 10.87, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;tert-butyl N-[(3R)-1-[2-[[2-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 159241868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).