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

C22H29F2N5O2S — CID 118066561

IUPACN-[(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
SMILESCCc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2c1N=CC(OC(C)C)C2
InChIInChI=1S/C22H29F2N5O2S/c1-4-17-14(15-10-27-29-11-13(31-12(2)3)9-26-20(15)29)8-18(32-17)21(30)28-19-16(25)6-5-7-22(19,23)24/h8-10,12-13,16,19H,4-7,11,25H2,1-3H3,(H,28,30)/t13?,16-,19-/m1/s1
InChIKeyYIAMURDSKRHOTD-FDMCOVCTSA-N
MW465.57 g/mol
LogP3.93
Rot. Bonds6

About 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

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 (PubChem CID 118066561) has the molecular formula C22H29F2N5O2S and a molecular weight of 465.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID118066561
Molecular FormulaC22H29F2N5O2S
Molecular Weight465.57 g/mol
Exact Mass465.20
IUPAC NameN-[(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
SMILESCCc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2c1N=CC(OC(C)C)C2
InChIInChI=1S/C22H29F2N5O2S/c1-4-17-14(15-10-27-29-11-13(31-12(2)3)9-26-20(15)29)8-18(32-17)21(30)28-19-16(25)6-5-7-22(19,23)24/h8-10,12-13,16,19H,4-7,11,25H2,1-3H3,(H,28,30)/t13?,16-,19-/m1/s1
InChIKeyYIAMURDSKRHOTD-FDMCOVCTSA-N
XLogP3.93
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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)-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)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide
CID 163802500
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-(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-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-(6-amino-2,2-difluorocyclohexyl)-4-imidazo[1,2-a]pyridin-3-yl-5-methylthiophene-2-carboxamide
CID 46842486
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-ethenyl-4-imidazo[1,2-b]pyridazin-3-ylthiophene-2-carboxamide
CID 77187433
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]-5-ethyl-4-(6-propan-2-yloxy-6,7-dihydropyrazolo[1,5-a]pyrimidin-3-yl)thiophene-2-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2c1N=CC(OC(C)C)C2.
What is the InChIKey of 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?
The InChIKey is YIAMURDSKRHOTD-FDMCOVCTSA-N. The full InChI is InChI=1S/C22H29F2N5O2S/c1-4-17-14(15-10-27-29-11-13(31-12(2)3)9-26-20(15)29)8-18(32-17)21(30)28-19-16(25)6-5-7-22(19,23)24/h8-10,12-13,16,19H,4-7,11,25H2,1-3H3,(H,28,30)/t13?,16-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 465.57 g/mol, XLogP of 3.93, 6 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]-5-ethyl-4-(6-propan-2-yloxy-6,7-dihydropyrazolo[1,5-a]pyrimidin-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 118066561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).