N-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide

C18H18ClF2N5OS — CID 44814962

IUPACN-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
SMILESC[C@]1(N)CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2cnn3ccccc23)c(Cl)s1
InChIInChI=1S/C18H18ClF2N5OS/c1-17(22)6-4-7-18(20,21)16(17)25-14(27)15-24-12(13(19)28-15)10-9-23-26-8-3-2-5-11(10)26/h2-3,5,8-9,16H,4,6-7,22H2,1H3,(H,25,27)/t16-,17+/m1/s1
InChIKeyVKEBXMDKUWJHKB-SJORKVTESA-N
MW425.89 g/mol
LogP3.75
Rot. Bonds3

About N-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide

N-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide (PubChem CID 44814962) has the molecular formula C18H18ClF2N5OS and a molecular weight of 425.89 g/mol. Its IUPAC name is N-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
PubChem CID44814962
Molecular FormulaC18H18ClF2N5OS
Molecular Weight425.89 g/mol
Exact Mass425.09
IUPAC NameN-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
SMILESC[C@]1(N)CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2cnn3ccccc23)c(Cl)s1
InChIInChI=1S/C18H18ClF2N5OS/c1-17(22)6-4-7-18(20,21)16(17)25-14(27)15-24-12(13(19)28-15)10-9-23-26-8-3-2-5-11(10)26/h2-3,5,8-9,16H,4,6-7,22H2,1H3,(H,25,27)/t16-,17+/m1/s1
InChIKeyVKEBXMDKUWJHKB-SJORKVTESA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide (CID 44814962) is N-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide is C[C@]1(N)CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2cnn3ccccc23)c(Cl)s1.
What is the InChIKey of N-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide?
The InChIKey is VKEBXMDKUWJHKB-SJORKVTESA-N. The full InChI is InChI=1S/C18H18ClF2N5OS/c1-17(22)6-4-7-18(20,21)16(17)25-14(27)15-24-12(13(19)28-15)10-9-23-26-8-3-2-5-11(10)26/h2-3,5,8-9,16H,4,6-7,22H2,1H3,(H,25,27)/t16-,17+/m1/s1.
What are the key properties of N-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide?
N-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide has a molecular weight of 425.89 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 44814962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).