5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H17F2N7OS — CID 122542061

IUPAC5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#Cc1sccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCC(F)(F)[C@@H]3N)nc12
InChIInChI=1S/C18H17F2N7OS/c19-18(20)5-1-2-12(15(18)22)24-14-3-6-27-16(26-14)10(9-23-27)17(28)25-11-4-7-29-13(11)8-21/h3-4,6-7,9,12,15H,1-2,5,22H2,(H,24,26)(H,25,28)/t12-,15-/m1/s1
InChIKeyRNWNSYWYENGKLV-IUODEOHRSA-N
MW417.45 g/mol
LogP2.84
Rot. Bonds4

About 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122542061) has the molecular formula C18H17F2N7OS and a molecular weight of 417.45 g/mol. Its IUPAC name is 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122542061
Molecular FormulaC18H17F2N7OS
Molecular Weight417.45 g/mol
Exact Mass417.12
IUPAC Name5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#Cc1sccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCC(F)(F)[C@@H]3N)nc12
InChIInChI=1S/C18H17F2N7OS/c19-18(20)5-1-2-12(15(18)22)24-14-3-6-27-16(26-14)10(9-23-27)17(28)25-11-4-7-29-13(11)8-21/h3-4,6-7,9,12,15H,1-2,5,22H2,(H,24,26)(H,25,28)/t12-,15-/m1/s1
InChIKeyRNWNSYWYENGKLV-IUODEOHRSA-N
XLogP2.84
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

US10329294, Example 119
CID 122542257
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide
CID 155555954
US10329294, Example 147
CID 122516669
US10329294, Example 118
CID 122542057
US10329294, Example 121
CID 122542162
US10329294, Example 143
CID 122542209
US10329294, Example 144
CID 122542210
US10329294, Example 170
CID 134263237
US10329294, Example 76
CID 122542249
US10329294, Example 116
CID 122542251
US10329294, Example 42
CID 122542276
N-(2-methylsulfanylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1111038

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122542061) is 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is N#Cc1sccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCC(F)(F)[C@@H]3N)nc12.
What is the InChIKey of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RNWNSYWYENGKLV-IUODEOHRSA-N. The full InChI is InChI=1S/C18H17F2N7OS/c19-18(20)5-1-2-12(15(18)22)24-14-3-6-27-16(26-14)10(9-23-27)17(28)25-11-4-7-29-13(11)8-21/h3-4,6-7,9,12,15H,1-2,5,22H2,(H,24,26)(H,25,28)/t12-,15-/m1/s1.
What are the key properties of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 417.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122542061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).