(3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide

C22H25FN4O2 — CID 139326202

IUPAC(3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCNC(=O)c1ccc2c(c1)C(Nc1ccc(F)cn1)[C@@H](C)C(C1CC1)N2C(C)=O
InChIInChI=1S/C22H25FN4O2/c1-12-20(26-19-9-7-16(23)11-25-19)17-10-15(22(29)24-3)6-8-18(17)27(13(2)28)21(12)14-4-5-14/h6-12,14,20-21H,4-5H2,1-3H3,(H,24,29)(H,25,26)/t12-,20?,21?/m1/s1
InChIKeyVLMFLROYSMADFB-BQXHSLBWSA-N
MW396.47 g/mol
LogP3.51
Rot. Bonds4

About (3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide

(3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 139326202) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is (3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID139326202
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name(3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCNC(=O)c1ccc2c(c1)C(Nc1ccc(F)cn1)[C@@H](C)C(C1CC1)N2C(C)=O
InChIInChI=1S/C22H25FN4O2/c1-12-20(26-19-9-7-16(23)11-25-19)17-10-15(22(29)24-3)6-8-18(17)27(13(2)28)21(12)14-4-5-14/h6-12,14,20-21H,4-5H2,1-3H3,(H,24,29)(H,25,26)/t12-,20?,21?/m1/s1
InChIKeyVLMFLROYSMADFB-BQXHSLBWSA-N
XLogP3.51
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of (3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 139326202) is (3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for (3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for (3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide is CNC(=O)c1ccc2c(c1)C(Nc1ccc(F)cn1)[C@@H](C)C(C1CC1)N2C(C)=O.
What is the InChIKey of (3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is VLMFLROYSMADFB-BQXHSLBWSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-12-20(26-19-9-7-16(23)11-25-19)17-10-15(22(29)24-3)6-8-18(17)27(13(2)28)21(12)14-4-5-14/h6-12,14,20-21H,4-5H2,1-3H3,(H,24,29)(H,25,26)/t12-,20?,21?/m1/s1.
What are the key properties of (3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide?
(3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 139326202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).