N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide

C21H21F5N4OS — CID 44815458

IUPACN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide
SMILESCCc1sc(C(=O)N[C@@H]2[C@@H](N)CCCC2(F)F)cc1-c1cnn2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H21F5N4OS/c1-2-16-12(13-9-28-30-10-11(21(24,25)26)5-6-15(13)30)8-17(32-16)19(31)29-18-14(27)4-3-7-20(18,22)23/h5-6,8-10,14,18H,2-4,7,27H2,1H3,(H,29,31)/t14-,18+/m0/s1
InChIKeyDICBZJFAJVFIRB-KBXCAEBGSA-N
MW472.48 g/mol
LogP4.89
Rot. Bonds4

About N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide

N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide (PubChem CID 44815458) has the molecular formula C21H21F5N4OS and a molecular weight of 472.48 g/mol. Its IUPAC name is N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide
PubChem CID44815458
Molecular FormulaC21H21F5N4OS
Molecular Weight472.48 g/mol
Exact Mass472.14
IUPAC NameN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide
SMILESCCc1sc(C(=O)N[C@@H]2[C@@H](N)CCCC2(F)F)cc1-c1cnn2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H21F5N4OS/c1-2-16-12(13-9-28-30-10-11(21(24,25)26)5-6-15(13)30)8-17(32-16)19(31)29-18-14(27)4-3-7-20(18,22)23/h5-6,8-10,14,18H,2-4,7,27H2,1H3,(H,29,31)/t14-,18+/m0/s1
InChIKeyDICBZJFAJVFIRB-KBXCAEBGSA-N
XLogP4.89
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide (CID 44815458) is N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide is CCc1sc(C(=O)N[C@@H]2[C@@H](N)CCCC2(F)F)cc1-c1cnn2cc(C(F)(F)F)ccc12.
What is the InChIKey of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide?
The InChIKey is DICBZJFAJVFIRB-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H21F5N4OS/c1-2-16-12(13-9-28-30-10-11(21(24,25)26)5-6-15(13)30)8-17(32-16)19(31)29-18-14(27)4-3-7-20(18,22)23/h5-6,8-10,14,18H,2-4,7,27H2,1H3,(H,29,31)/t14-,18+/m0/s1.
What are the key properties of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide?
N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide has a molecular weight of 472.48 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 44815458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).