3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C24H24F2N4O3 — CID 171839068

IUPAC3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2nc3n(c(=O)c2c1)CC[C@]31CCCC1(F)F
InChIInChI=1S/C24H24F2N4O3/c1-13-11-15(14(2)28-17-5-3-9-27-19(17)21(32)33)18-16(12-13)20(31)30-10-8-23(22(30)29-18)6-4-7-24(23,25)26/h3,5,9,11-12,14,28H,4,6-8,10H2,1-2H3,(H,32,33)/t14-,23-/m1/s1
InChIKeyDOVIUSAUONFVQR-QKFKETGDSA-N
MW454.48 g/mol
LogP4.43
Rot. Bonds4

About 3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid

3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 171839068) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID171839068
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2nc3n(c(=O)c2c1)CC[C@]31CCCC1(F)F
InChIInChI=1S/C24H24F2N4O3/c1-13-11-15(14(2)28-17-5-3-9-27-19(17)21(32)33)18-16(12-13)20(31)30-10-8-23(22(30)29-18)6-4-7-24(23,25)26/h3,5,9,11-12,14,28H,4,6-8,10H2,1-2H3,(H,32,33)/t14-,23-/m1/s1
InChIKeyDOVIUSAUONFVQR-QKFKETGDSA-N
XLogP4.43
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid with MolForge

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Related Compounds

3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864578
6-chloro-3-[[(1R)-1-[2-(1-fluorocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169155014
2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid
CID 171839401
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclobutyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154514
4-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]-1,2-thiazole-3-carboxylic acid
CID 171839441
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154760
1',1'-difluoro-7-methyl-5-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-cyclobutane]-9-one
CID 171839437
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864254
methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate
CID 171839381
6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154776
3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166035084

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 171839068) is 3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2nc3n(c(=O)c2c1)CC[C@]31CCCC1(F)F.
What is the InChIKey of 3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is DOVIUSAUONFVQR-QKFKETGDSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-13-11-15(14(2)28-17-5-3-9-27-19(17)21(32)33)18-16(12-13)20(31)30-10-8-23(22(30)29-18)6-4-7-24(23,25)26/h3,5,9,11-12,14,28H,4,6-8,10H2,1-2H3,(H,32,33)/t14-,23-/m1/s1.
What are the key properties of 3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 171839068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).