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

C20H21F3N4OS — CID 44815456

IUPACN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)thiophene-2-carboxamide
SMILESCCc1sc(C(=O)N[C@@H]2[C@@H](N)CCCC2(F)F)cc1-c1cnn2cc(F)ccc12
InChIInChI=1S/C20H21F3N4OS/c1-2-16-12(13-9-25-27-10-11(21)5-6-15(13)27)8-17(29-16)19(28)26-18-14(24)4-3-7-20(18,22)23/h5-6,8-10,14,18H,2-4,7,24H2,1H3,(H,26,28)/t14-,18+/m0/s1
InChIKeyGVDRDTCSQNTPGQ-KBXCAEBGSA-N
MW422.48 g/mol
LogP4.01
Rot. Bonds4

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

N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)thiophene-2-carboxamide (PubChem CID 44815456) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)thiophene-2-carboxamide
PubChem CID44815456
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC NameN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)thiophene-2-carboxamide
SMILESCCc1sc(C(=O)N[C@@H]2[C@@H](N)CCCC2(F)F)cc1-c1cnn2cc(F)ccc12
InChIInChI=1S/C20H21F3N4OS/c1-2-16-12(13-9-25-27-10-11(21)5-6-15(13)27)8-17(29-16)19(28)26-18-14(24)4-3-7-20(18,22)23/h5-6,8-10,14,18H,2-4,7,24H2,1H3,(H,26,28)/t14-,18+/m0/s1
InChIKeyGVDRDTCSQNTPGQ-KBXCAEBGSA-N
XLogP4.01
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-fluoropyrazolo[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-fluoropyrazolo[1,5-a]pyridin-3-yl)thiophene-2-carboxamide (CID 44815456) is N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-(6-fluoropyrazolo[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-fluoropyrazolo[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-fluoropyrazolo[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(F)ccc12.
What is the InChIKey of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)thiophene-2-carboxamide?
The InChIKey is GVDRDTCSQNTPGQ-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H21F3N4OS/c1-2-16-12(13-9-25-27-10-11(21)5-6-15(13)27)8-17(29-16)19(28)26-18-14(24)4-3-7-20(18,22)23/h5-6,8-10,14,18H,2-4,7,24H2,1H3,(H,26,28)/t14-,18+/m0/s1.
What are the key properties of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)thiophene-2-carboxamide?
N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-ethyl-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)thiophene-2-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 4.01, 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-fluoropyrazolo[1,5-a]pyridin-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 44815456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).