4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide

C29H26ClFN6O3 — CID 165133763

IUPAC4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide
SMILESCc1cnn(Cc2ccc(CNC(=O)c3cc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)ccn3)cc2)c1
InChIInChI=1S/C29H26ClFN6O3/c1-18-13-34-37(15-18)16-20-4-2-19(3-5-20)14-33-27(38)24-12-21(8-10-32-24)36-11-9-29(17-36)25-23(35-28(39)40-29)7-6-22(30)26(25)31/h2-8,10,12-13,15H,9,11,14,16-17H2,1H3,(H,33,38)(H,35,39)/t29-/m1/s1
InChIKeyFVUFKMMUMUMPFL-GDLZYMKVSA-N
MW561.02 g/mol
LogP5.03
Rot. Bonds6

About 4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide

4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide (PubChem CID 165133763) has the molecular formula C29H26ClFN6O3 and a molecular weight of 561.02 g/mol. Its IUPAC name is 4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide
PubChem CID165133763
Molecular FormulaC29H26ClFN6O3
Molecular Weight561.02 g/mol
Exact Mass560.17
IUPAC Name4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide
SMILESCc1cnn(Cc2ccc(CNC(=O)c3cc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)ccn3)cc2)c1
InChIInChI=1S/C29H26ClFN6O3/c1-18-13-34-37(15-18)16-20-4-2-19(3-5-20)14-33-27(38)24-12-21(8-10-32-24)36-11-9-29(17-36)25-23(35-28(39)40-29)7-6-22(30)26(25)31/h2-8,10,12-13,15H,9,11,14,16-17H2,1H3,(H,33,38)(H,35,39)/t29-/m1/s1
InChIKeyFVUFKMMUMUMPFL-GDLZYMKVSA-N
XLogP5.03
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.02
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide with MolForge

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Related Compounds

6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide
CID 171352516
6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide
CID 174240301
2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid
CID 165133737
(4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109270
(4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109286
(4R)-6-chloro-5-fluoro-1'-[1-[(3-methylsulfonylphenyl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109308
N-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208236
(4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
CID 166086701
N-[(4-fluorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 109211394
N-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 166208623
ethyl 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]piperazine-1-carboxylate
CID 109211400
N-[(5-methyl-3-pyridinyl)methyl]-4-morpholin-4-ylpyridine-2-carboxamide
CID 99634295

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide?
The IUPAC name of 4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide (CID 165133763) is 4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide is Cc1cnn(Cc2ccc(CNC(=O)c3cc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)ccn3)cc2)c1.
What is the InChIKey of 4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide?
The InChIKey is FVUFKMMUMUMPFL-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H26ClFN6O3/c1-18-13-34-37(15-18)16-20-4-2-19(3-5-20)14-33-27(38)24-12-21(8-10-32-24)36-11-9-29(17-36)25-23(35-28(39)40-29)7-6-22(30)26(25)31/h2-8,10,12-13,15H,9,11,14,16-17H2,1H3,(H,33,38)(H,35,39)/t29-/m1/s1.
What are the key properties of 4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide?
4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide has a molecular weight of 561.02 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 165133763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).