(7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid

C23H21ClFN5O4 — CID 175484006

IUPAC(7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2F)[nH]c2c1C(=O)NC[C@@]21CCN(C(=O)O)C1
InChIInChI=1S/C23H21ClFN5O4/c1-34-19-13(24)3-2-4-15(19)28-18-16-20(29-17(18)12-5-7-26-9-14(12)25)23(10-27-21(16)31)6-8-30(11-23)22(32)33/h2-5,7,9,28-29H,6,8,10-11H2,1H3,(H,27,31)(H,32,33)/t23-/m1/s1
InChIKeyKAPZMJVPUDFPDQ-HSZRJFAPSA-N
MW485.90 g/mol
LogP3.99
Rot. Bonds4

About (7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid

(7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid (PubChem CID 175484006) has the molecular formula C23H21ClFN5O4 and a molecular weight of 485.90 g/mol. Its IUPAC name is (7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid.

Molecular Properties

Compound Name(7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid
PubChem CID175484006
Molecular FormulaC23H21ClFN5O4
Molecular Weight485.90 g/mol
Exact Mass485.13
IUPAC Name(7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2F)[nH]c2c1C(=O)NC[C@@]21CCN(C(=O)O)C1
InChIInChI=1S/C23H21ClFN5O4/c1-34-19-13(24)3-2-4-15(19)28-18-16-20(29-17(18)12-5-7-26-9-14(12)25)23(10-27-21(16)31)6-8-30(11-23)22(32)33/h2-5,7,9,28-29H,6,8,10-11H2,1H3,(H,27,31)(H,32,33)/t23-/m1/s1
InChIKeyKAPZMJVPUDFPDQ-HSZRJFAPSA-N
XLogP3.99
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.90
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid with MolForge

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Related Compounds

methyl 3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate
CID 163250404
1'-but-2-ynyl-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 175953801
3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 163280019
3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one
CID 163280079
(7S)-3-(3-chloro-2-hydroxyanilino)-2-(3-fluoro-4-pyridinyl)-7-(2-methoxyethyl)-7-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 171399130
3-(3-chloro-2-methoxyanilino)-1'-(2-fluoroethyl)-2-[2-(methylamino)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-4-one
CID 171398844
N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide
CID 163683292
3-(3-fluoro-2-methoxyanilino)-2-[3-[[(2S)-2-methyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 163279853
3-(3-fluoro-2-methoxyanilino)-2-[3-[(4-methylmorpholin-2-yl)methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 167052537
3-(3-chloro-2-methoxyanilino)-2-(6-ethoxy-1,5-naphthyridin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 171398772
2-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one
CID 163279926
3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163224041

Frequently Asked Questions

What is the IUPAC name of (7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid?
The IUPAC name of (7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid (CID 175484006) is (7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid.
What is the SMILES notation for (7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid?
The canonical SMILES for (7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid is COc1c(Cl)cccc1Nc1c(-c2ccncc2F)[nH]c2c1C(=O)NC[C@@]21CCN(C(=O)O)C1.
What is the InChIKey of (7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid?
The InChIKey is KAPZMJVPUDFPDQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H21ClFN5O4/c1-34-19-13(24)3-2-4-15(19)28-18-16-20(29-17(18)12-5-7-26-9-14(12)25)23(10-27-21(16)31)6-8-30(11-23)22(32)33/h2-5,7,9,28-29H,6,8,10-11H2,1H3,(H,27,31)(H,32,33)/t23-/m1/s1.
What are the key properties of (7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid?
(7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid has a molecular weight of 485.90 g/mol, XLogP of 3.99, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-(3-chloro-2-methoxyanilino)-2-(3-fluoro-4-pyridinyl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-1'-carboxylic acid is sourced from PubChem (CID 175484006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).