4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide

C22H26F3N7O2 — CID 90155132

IUPAC4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccn3nccc3n2)cc1NC1CCC(F)(F)C1
InChIInChI=1S/C22H26F3N7O2/c1-21(2,34)16(23)12-27-20(33)14-11-26-18(9-15(14)29-13-3-6-22(24,25)10-13)30-17-5-8-32-19(31-17)4-7-28-32/h4-5,7-9,11,13,16,34H,3,6,10,12H2,1-2H3,(H,27,33)(H2,26,29,30,31)/t13?,16-/m1/s1
InChIKeyAODOHQYJWVDZCC-FQNRMIAFSA-N
MW477.49 g/mol
LogP3.31
Rot. Bonds8

About 4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide

4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide (PubChem CID 90155132) has the molecular formula C22H26F3N7O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide
PubChem CID90155132
Molecular FormulaC22H26F3N7O2
Molecular Weight477.49 g/mol
Exact Mass477.21
IUPAC Name4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccn3nccc3n2)cc1NC1CCC(F)(F)C1
InChIInChI=1S/C22H26F3N7O2/c1-21(2,34)16(23)12-27-20(33)14-11-26-18(9-15(14)29-13-3-6-22(24,25)10-13)30-17-5-8-32-19(31-17)4-7-28-32/h4-5,7-9,11,13,16,34H,3,6,10,12H2,1-2H3,(H,27,33)(H2,26,29,30,31)/t13?,16-/m1/s1
InChIKeyAODOHQYJWVDZCC-FQNRMIAFSA-N
XLogP3.31
TPSA116.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide?
The IUPAC name of 4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide (CID 90155132) is 4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccn3nccc3n2)cc1NC1CCC(F)(F)C1.
What is the InChIKey of 4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide?
The InChIKey is AODOHQYJWVDZCC-FQNRMIAFSA-N. The full InChI is InChI=1S/C22H26F3N7O2/c1-21(2,34)16(23)12-27-20(33)14-11-26-18(9-15(14)29-13-3-6-22(24,25)10-13)30-17-5-8-32-19(31-17)4-7-28-32/h4-5,7-9,11,13,16,34H,3,6,10,12H2,1-2H3,(H,27,33)(H2,26,29,30,31)/t13?,16-/m1/s1.
What are the key properties of 4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide?
4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide has a molecular weight of 477.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).