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

C18H19F2N5OS — CID 155555954

IUPACN-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide
SMILESCc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cccnc12
InChIInChI=1S/C18H19F2N5OS/c1-10-11(12-9-23-25-7-3-6-22-16(12)25)8-14(27-10)17(26)24-15-13(21)4-2-5-18(15,19)20/h3,6-9,13,15H,2,4-5,21H2,1H3,(H,24,26)/t13-,15-/m1/s1
InChIKeyPMMXJDXPWVTHQK-UKRRQHHQSA-N
MW391.45 g/mol
LogP3.01
Rot. Bonds3

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

N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide (PubChem CID 155555954) has the molecular formula C18H19F2N5OS and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide
PubChem CID155555954
Molecular FormulaC18H19F2N5OS
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC NameN-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide
SMILESCc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cccnc12
InChIInChI=1S/C18H19F2N5OS/c1-10-11(12-9-23-25-7-3-6-22-16(12)25)8-14(27-10)17(26)24-15-13(21)4-2-5-18(15,19)20/h3,6-9,13,15H,2,4-5,21H2,1H3,(H,24,26)/t13-,15-/m1/s1
InChIKeyPMMXJDXPWVTHQK-UKRRQHHQSA-N
XLogP3.01
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide?
The IUPAC name of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide (CID 155555954) is N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide?
The canonical SMILES for N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide is Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cccnc12.
What is the InChIKey of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide?
The InChIKey is PMMXJDXPWVTHQK-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H19F2N5OS/c1-10-11(12-9-23-25-7-3-6-22-16(12)25)8-14(27-10)17(26)24-15-13(21)4-2-5-18(15,19)20/h3,6-9,13,15H,2,4-5,21H2,1H3,(H,24,26)/t13-,15-/m1/s1.
What are the key properties of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide?
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 155555954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).