N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide

C18H16F2N6OS — CID 44815291

IUPACN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
SMILESN#Cc1ccn2ncc(-c3csc(C(=O)N[C@@H]4[C@@H](N)CCCC4(F)F)n3)c2c1
InChIInChI=1S/C18H16F2N6OS/c19-18(20)4-1-2-12(22)15(18)25-16(27)17-24-13(9-28-17)11-8-23-26-5-3-10(7-21)6-14(11)26/h3,5-6,8-9,12,15H,1-2,4,22H2,(H,25,27)/t12-,15+/m0/s1
InChIKeyVYVCCSYRFMDCNG-SWLSCSKDSA-N
MW402.43 g/mol
LogP2.57
Rot. Bonds3

About N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide

N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide (PubChem CID 44815291) has the molecular formula C18H16F2N6OS and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
PubChem CID44815291
Molecular FormulaC18H16F2N6OS
Molecular Weight402.43 g/mol
Exact Mass402.11
IUPAC NameN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
SMILESN#Cc1ccn2ncc(-c3csc(C(=O)N[C@@H]4[C@@H](N)CCCC4(F)F)n3)c2c1
InChIInChI=1S/C18H16F2N6OS/c19-18(20)4-1-2-12(22)15(18)25-16(27)17-24-13(9-28-17)11-8-23-26-5-3-10(7-21)6-14(11)26/h3,5-6,8-9,12,15H,1-2,4,22H2,(H,25,27)/t12-,15+/m0/s1
InChIKeyVYVCCSYRFMDCNG-SWLSCSKDSA-N
XLogP2.57
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide (CID 44815291) is N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide is N#Cc1ccn2ncc(-c3csc(C(=O)N[C@@H]4[C@@H](N)CCCC4(F)F)n3)c2c1.
What is the InChIKey of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is VYVCCSYRFMDCNG-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H16F2N6OS/c19-18(20)4-1-2-12(22)15(18)25-16(27)17-24-13(9-28-17)11-8-23-26-5-3-10(7-21)6-14(11)26/h3,5-6,8-9,12,15H,1-2,4,22H2,(H,25,27)/t12-,15+/m0/s1.
What are the key properties of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 402.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 44815291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).