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

C18H18ClF2N5OS — CID 163802500

IUPACN-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide
SMILESCc1sc(C(=O)N[C@@H]2C(N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIInChI=1S/C18H18ClF2N5OS/c1-9-11(12-7-24-26-8-10(19)6-23-16(12)26)5-14(28-9)17(27)25-15-13(22)3-2-4-18(15,20)21/h5-8,13,15H,2-4,22H2,1H3,(H,25,27)/t13?,15-/m1/s1
InChIKeyNGFGTMFVWSDFPS-AWKYBWMHSA-N
MW425.89 g/mol
LogP3.66
Rot. Bonds3

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

N-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide (PubChem CID 163802500) has the molecular formula C18H18ClF2N5OS and a molecular weight of 425.89 g/mol. Its IUPAC name is N-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide
PubChem CID163802500
Molecular FormulaC18H18ClF2N5OS
Molecular Weight425.89 g/mol
Exact Mass425.09
IUPAC NameN-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide
SMILESCc1sc(C(=O)N[C@@H]2C(N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIInChI=1S/C18H18ClF2N5OS/c1-9-11(12-7-24-26-8-10(19)6-23-16(12)26)5-14(28-9)17(27)25-15-13(22)3-2-4-18(15,20)21/h5-8,13,15H,2-4,22H2,1H3,(H,25,27)/t13?,15-/m1/s1
InChIKeyNGFGTMFVWSDFPS-AWKYBWMHSA-N
XLogP3.66
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide (CID 163802500) is N-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide is Cc1sc(C(=O)N[C@@H]2C(N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12.
What is the InChIKey of N-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide?
The InChIKey is NGFGTMFVWSDFPS-AWKYBWMHSA-N. The full InChI is InChI=1S/C18H18ClF2N5OS/c1-9-11(12-7-24-26-8-10(19)6-23-16(12)26)5-14(28-9)17(27)25-15-13(22)3-2-4-18(15,20)21/h5-8,13,15H,2-4,22H2,1H3,(H,25,27)/t13?,15-/m1/s1.
What are the key properties of N-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide?
N-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide has a molecular weight of 425.89 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 163802500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).