N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide

C19H19F4N5O2S — CID 86692126

IUPACN-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide
SMILESCc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(OC(F)F)cnc12
InChIInChI=1S/C19H19F4N5O2S/c1-9-11(12-7-26-28-8-10(30-18(20)21)6-25-16(12)28)5-14(31-9)17(29)27-15-13(24)3-2-4-19(15,22)23/h5-8,13,15,18H,2-4,24H2,1H3,(H,27,29)/t13-,15-/m1/s1
InChIKeyYQIZFAFKJMTXNP-UKRRQHHQSA-N
MW457.45 g/mol
LogP3.61
Rot. Bonds5

About N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide

N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide (PubChem CID 86692126) has the molecular formula C19H19F4N5O2S and a molecular weight of 457.45 g/mol. Its IUPAC name is N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide
PubChem CID86692126
Molecular FormulaC19H19F4N5O2S
Molecular Weight457.45 g/mol
Exact Mass457.12
IUPAC NameN-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide
SMILESCc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(OC(F)F)cnc12
InChIInChI=1S/C19H19F4N5O2S/c1-9-11(12-7-26-28-8-10(30-18(20)21)6-25-16(12)28)5-14(31-9)17(29)27-15-13(24)3-2-4-19(15,22)23/h5-8,13,15,18H,2-4,24H2,1H3,(H,27,29)/t13-,15-/m1/s1
InChIKeyYQIZFAFKJMTXNP-UKRRQHHQSA-N
XLogP3.61
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide
CID 163802500
N-(6-amino-2,2-difluorocyclohexyl)-4-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-ethylthiophene-2-carboxamide
CID 53327972
N-(6-amino-2,2-difluorocyclohexyl)-5-ethyl-4-(6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)thiophene-2-carboxamide
CID 53327967
N-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide
CID 53327968
N-(6-amino-2,2-difluorocyclohexyl)-4-imidazo[1,2-a]pyridin-3-yl-5-methylthiophene-2-carboxamide
CID 46842486
N-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate
CID 86692131
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylthiophene-2-carboxamide
CID 58386003
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazole-2-carboxamide
CID 67349719
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-(6-propan-2-yloxy-6,7-dihydropyrazolo[1,5-a]pyrimidin-3-yl)thiophene-2-carboxamide
CID 118066561
N-(6-amino-2,2-difluorocyclohexyl)-5-ethenyl-4-imidazo[1,2-b]pyridazin-3-ylthiophene-2-carboxamide
CID 77187433
N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
CID 58385870
N-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(5-methylpyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
CID 75075572

Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide (CID 86692126) is N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide is Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(OC(F)F)cnc12.
What is the InChIKey of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide?
The InChIKey is YQIZFAFKJMTXNP-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H19F4N5O2S/c1-9-11(12-7-26-28-8-10(30-18(20)21)6-25-16(12)28)5-14(31-9)17(29)27-15-13(24)3-2-4-19(15,22)23/h5-8,13,15,18H,2-4,24H2,1H3,(H,27,29)/t13-,15-/m1/s1.
What are the key properties of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide?
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide has a molecular weight of 457.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 86692126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).