(3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

About (3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 164529714) has the molecular formula C23H24F3N7O3S and a molecular weight of 535.55 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name	(3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID	164529714
Molecular Formula	C23H24F3N7O3S
Molecular Weight	535.55 g/mol
Exact Mass	535.16
IUPAC Name	(3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILES	[H]/N=C1\CC[C@@H](Nc2ncc3cc(-c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c(=O)n(C)c3n2)C1
InChI	InChI=1S/C23H24F3N7O3S/c1-32-21-12(10-28-23(30-21)29-15-3-2-14(27)9-15)8-16(22(32)34)19-17(25)4-5-18(20(19)26)31-37(35,36)33-7-6-13(24)11-33/h4-5,8,10,13,15,27,31H,2-3,6-7,9,11H2,1H3,(H,28,29,30)/b27-14+/t13-,15-/m1/s1
InChIKey	HBJWRXDGIZMTHA-ISRQSFCYSA-N
XLogP	2.96
TPSA	133.07 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 164529714) is (3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is [H]/N=C1\CC[C@@H](Nc2ncc3cc(-c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c(=O)n(C)c3n2)C1.

What is the InChIKey of (3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is HBJWRXDGIZMTHA-ISRQSFCYSA-N. The full InChI is InChI=1S/C23H24F3N7O3S/c1-32-21-12(10-28-23(30-21)29-15-3-2-14(27)9-15)8-16(22(32)34)19-17(25)4-5-18(20(19)26)31-37(35,36)33-7-6-13(24)11-33/h4-5,8,10,13,15,27,31H,2-3,6-7,9,11H2,1H3,(H,28,29,30)/b27-14+/t13-,15-/m1/s1.

What are the key properties of (3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 535.55 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 164529714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).