7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid

C20H21ClFN3O3 — CID 58882369

IUPAC7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
SMILESNC1([C@@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn([C@@H]5C[C@@H]5F)c4c3Cl)C2)CC1
InChIInChI=1S/C20H21ClFN3O3/c21-16-14(24-6-3-10(8-24)20(23)4-5-20)2-1-11-17(16)25(15-7-13(15)22)9-12(18(11)26)19(27)28/h1-2,9-10,13,15H,3-8,23H2,(H,27,28)/t10-,13+,15-/m1/s1
InChIKeyNYPJKEVOUFNOGB-RIEGTJTDSA-N
MW405.86 g/mol
LogP2.95
Rot. Bonds4

About 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid

7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 58882369) has the molecular formula C20H21ClFN3O3 and a molecular weight of 405.86 g/mol. Its IUPAC name is 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID58882369
Molecular FormulaC20H21ClFN3O3
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Name7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
SMILESNC1([C@@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn([C@@H]5C[C@@H]5F)c4c3Cl)C2)CC1
InChIInChI=1S/C20H21ClFN3O3/c21-16-14(24-6-3-10(8-24)20(23)4-5-20)2-1-11-17(16)25(15-7-13(15)22)9-12(18(11)26)19(27)28/h1-2,9-10,13,15H,3-8,23H2,(H,27,28)/t10-,13+,15-/m1/s1
InChIKeyNYPJKEVOUFNOGB-RIEGTJTDSA-N
XLogP2.95
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-cyano-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 59306531
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 67271550
7-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 67271866
7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 142141182
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid
CID 67272284
6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 67271681
7-(3-aminopyrrolidin-1-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 54267722
8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 123158848
7-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 174404376
1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 145481933
5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 69364037
5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 18427798

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid (CID 58882369) is 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid is NC1([C@@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn([C@@H]5C[C@@H]5F)c4c3Cl)C2)CC1.
What is the InChIKey of 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is NYPJKEVOUFNOGB-RIEGTJTDSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/c21-16-14(24-6-3-10(8-24)20(23)4-5-20)2-1-11-17(16)25(15-7-13(15)22)9-12(18(11)26)19(27)28/h1-2,9-10,13,15H,3-8,23H2,(H,27,28)/t10-,13+,15-/m1/s1.
What are the key properties of 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 405.86 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 58882369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).