N-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide

C21H25F2N5O2S — CID 53327968

IUPACN-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide
SMILESCCOc1cnc2c(-c3cc(C(=O)NC4C(N)CCCC4(F)F)sc3CC)cnn2c1
InChIInChI=1S/C21H25F2N5O2S/c1-3-16-13(14-10-26-28-11-12(30-4-2)9-25-19(14)28)8-17(31-16)20(29)27-18-15(24)6-5-7-21(18,22)23/h8-11,15,18H,3-7,24H2,1-2H3,(H,27,29)
InChIKeyAXFPLTLHJJTNNQ-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.66
Rot. Bonds6

About N-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide

N-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide (PubChem CID 53327968) has the molecular formula C21H25F2N5O2S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide
PubChem CID53327968
Molecular FormulaC21H25F2N5O2S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC NameN-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide
SMILESCCOc1cnc2c(-c3cc(C(=O)NC4C(N)CCCC4(F)F)sc3CC)cnn2c1
InChIInChI=1S/C21H25F2N5O2S/c1-3-16-13(14-10-26-28-11-12(30-4-2)9-25-19(14)28)8-17(31-16)20(29)27-18-15(24)6-5-7-21(18,22)23/h8-11,15,18H,3-7,24H2,1-2H3,(H,27,29)
InChIKeyAXFPLTLHJJTNNQ-UHFFFAOYSA-N
XLogP3.66
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-ethylthiophene-2-carboxamide
CID 53327972
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[6-(difluoromethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylthiophene-2-carboxamide
CID 86692126
N-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide
CID 163802500
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-ethyl-4-(6-propan-2-yloxy-6,7-dihydropyrazolo[1,5-a]pyrimidin-3-yl)thiophene-2-carboxamide
CID 118066561
N-(6-amino-2-fluoro-2-methylcyclohexyl)-5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophene-2-carboxamide
CID 91481298
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylthiophene-2-carboxamide
CID 58386003
N-(6-amino-2,2-difluorocyclohexyl)-4-imidazo[1,2-a]pyridin-3-yl-5-methylthiophene-2-carboxamide
CID 46842486
N-(6-amino-2,2-difluorocyclohexyl)-5-ethenyl-4-imidazo[1,2-b]pyridazin-3-ylthiophene-2-carboxamide
CID 77187433
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-(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-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide?
The IUPAC name of N-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide (CID 53327968) is N-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide.
What is the SMILES notation for N-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide?
The canonical SMILES for N-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide is CCOc1cnc2c(-c3cc(C(=O)NC4C(N)CCCC4(F)F)sc3CC)cnn2c1.
What is the InChIKey of N-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide?
The InChIKey is AXFPLTLHJJTNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2S/c1-3-16-13(14-10-26-28-11-12(30-4-2)9-25-19(14)28)8-17(31-16)20(29)27-18-15(24)6-5-7-21(18,22)23/h8-11,15,18H,3-7,24H2,1-2H3,(H,27,29).
What are the key properties of N-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide?
N-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2,2-difluorocyclohexyl)-4-(6-ethoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-ethylthiophene-2-carboxamide is sourced from PubChem (CID 53327968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).