tert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate

C22H24BrF2N5O3S — CID 162559287

IUPACtert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(F)(F)C1NC(=O)c1nc(-c2cnn3ccccc23)c(Br)s1
InChIInChI=1S/C22H24BrF2N5O3S/c1-21(2,3)33-20(32)27-13-7-6-9-22(24,25)16(13)29-18(31)19-28-15(17(23)34-19)12-11-26-30-10-5-4-8-14(12)30/h4-5,8,10-11,13,16H,6-7,9H2,1-3H3,(H,27,32)(H,29,31)
InChIKeyMSKPOWJJPWHRRS-UHFFFAOYSA-N
MW556.43 g/mol
LogP5.03
Rot. Bonds4

About tert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate

tert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate (PubChem CID 162559287) has the molecular formula C22H24BrF2N5O3S and a molecular weight of 556.43 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate
PubChem CID162559287
Molecular FormulaC22H24BrF2N5O3S
Molecular Weight556.43 g/mol
Exact Mass555.08
IUPAC Nametert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(F)(F)C1NC(=O)c1nc(-c2cnn3ccccc23)c(Br)s1
InChIInChI=1S/C22H24BrF2N5O3S/c1-21(2,3)33-20(32)27-13-7-6-9-22(24,25)16(13)29-18(31)19-28-15(17(23)34-19)12-11-26-30-10-5-4-8-14(12)30/h4-5,8,10-11,13,16H,6-7,9H2,1-3H3,(H,27,32)(H,29,31)
InChIKeyMSKPOWJJPWHRRS-UHFFFAOYSA-N
XLogP5.03
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.43
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
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CID 58386003
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CID 67375825
2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone
CID 58385896
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N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide
CID 87367007
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate (CID 162559287) is tert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(F)(F)C1NC(=O)c1nc(-c2cnn3ccccc23)c(Br)s1.
What is the InChIKey of tert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate?
The InChIKey is MSKPOWJJPWHRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF2N5O3S/c1-21(2,3)33-20(32)27-13-7-6-9-22(24,25)16(13)29-18(31)19-28-15(17(23)34-19)12-11-26-30-10-5-4-8-14(12)30/h4-5,8,10-11,13,16H,6-7,9H2,1-3H3,(H,27,32)(H,29,31).
What are the key properties of tert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate?
tert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate has a molecular weight of 556.43 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-bromo-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carbonyl)amino]-3,3-difluorocyclohexyl]carbamate is sourced from PubChem (CID 162559287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).