5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(4-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H17F2N7OS — CID 122542209

IUPAC5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(4-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#Cc1cscc1NC(=O)c1cnn2ccc(N[C@@H]3CCCC(F)(F)[C@@H]3N)nc12
InChIInChI=1S/C18H17F2N7OS/c19-18(20)4-1-2-12(15(18)22)24-14-3-5-27-16(26-14)11(7-23-27)17(28)25-13-9-29-8-10(13)6-21/h3,5,7-9,12,15H,1-2,4,22H2,(H,24,26)(H,25,28)/t12-,15-/m1/s1
InChIKeyROJXYAWFTXCJQV-IUODEOHRSA-N
MW417.45 g/mol
LogP2.84
Rot. Bonds4

About 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(4-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(4-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122542209) 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-(4-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(4-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122542209
Molecular FormulaC18H17F2N7OS
Molecular Weight417.45 g/mol
Exact Mass417.12
IUPAC Name5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(4-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#Cc1cscc1NC(=O)c1cnn2ccc(N[C@@H]3CCCC(F)(F)[C@@H]3N)nc12
InChIInChI=1S/C18H17F2N7OS/c19-18(20)4-1-2-12(15(18)22)24-14-3-5-27-16(26-14)11(7-23-27)17(28)25-13-9-29-8-10(13)6-21/h3,5,7-9,12,15H,1-2,4,22H2,(H,24,26)(H,25,28)/t12-,15-/m1/s1
InChIKeyROJXYAWFTXCJQV-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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(4-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(4-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122542209) is 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(4-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-(4-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(4-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is N#Cc1cscc1NC(=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-(4-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ROJXYAWFTXCJQV-IUODEOHRSA-N. The full InChI is InChI=1S/C18H17F2N7OS/c19-18(20)4-1-2-12(15(18)22)24-14-3-5-27-16(26-14)11(7-23-27)17(28)25-13-9-29-8-10(13)6-21/h3,5,7-9,12,15H,1-2,4,22H2,(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-(4-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(4-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-(4-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122542209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).