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

C20H21F2N5OS — CID 58385932

IUPACN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-prop-1-en-2-yl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
SMILESC=C(C)c1sc(C(=O)N[C@@H]2[C@@H](N)CCCC2(F)F)nc1-c1cnn2ccccc12
InChIInChI=1S/C20H21F2N5OS/c1-11(2)16-15(12-10-24-27-9-4-3-7-14(12)27)25-19(29-16)18(28)26-17-13(23)6-5-8-20(17,21)22/h3-4,7,9-10,13,17H,1,5-6,8,23H2,2H3,(H,26,28)/t13-,17+/m0/s1
InChIKeyFKUFOZFYMNGCFE-SUMWQHHRSA-N
MW417.49 g/mol
LogP3.74
Rot. Bonds4

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

N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-prop-1-en-2-yl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide (PubChem CID 58385932) has the molecular formula C20H21F2N5OS and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-prop-1-en-2-yl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-prop-1-en-2-yl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
PubChem CID58385932
Molecular FormulaC20H21F2N5OS
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-prop-1-en-2-yl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
SMILESC=C(C)c1sc(C(=O)N[C@@H]2[C@@H](N)CCCC2(F)F)nc1-c1cnn2ccccc12
InChIInChI=1S/C20H21F2N5OS/c1-11(2)16-15(12-10-24-27-9-4-3-7-14(12)27)25-19(29-16)18(28)26-17-13(23)6-5-8-20(17,21)22/h3-4,7,9-10,13,17H,1,5-6,8,23H2,2H3,(H,26,28)/t13-,17+/m0/s1
InChIKeyFKUFOZFYMNGCFE-SUMWQHHRSA-N
XLogP3.74
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-prop-1-en-2-yl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-prop-1-en-2-yl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide (CID 58385932) is N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-prop-1-en-2-yl-4-pyrazolo[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]-5-prop-1-en-2-yl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-prop-1-en-2-yl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide is C=C(C)c1sc(C(=O)N[C@@H]2[C@@H](N)CCCC2(F)F)nc1-c1cnn2ccccc12.
What is the InChIKey of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-prop-1-en-2-yl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide?
The InChIKey is FKUFOZFYMNGCFE-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H21F2N5OS/c1-11(2)16-15(12-10-24-27-9-4-3-7-14(12)27)25-19(29-16)18(28)26-17-13(23)6-5-8-20(17,21)22/h3-4,7,9-10,13,17H,1,5-6,8,23H2,2H3,(H,26,28)/t13-,17+/m0/s1.
What are the key properties of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-prop-1-en-2-yl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide?
N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-prop-1-en-2-yl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-prop-1-en-2-yl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 58385932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).