(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide

C24H21F4N3O2 — CID 177350467

IUPAC(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide
SMILESC[C@@H](NC(=O)[C@H](CC12CC(C1)C2)c1c(F)c2cc(F)ccc2[nH]c1=O)c1ncc(F)cc1F
InChIInChI=1S/C24H21F4N3O2/c1-11(21-17(27)5-14(26)10-29-21)30-22(32)16(9-24-6-12(7-24)8-24)19-20(28)15-4-13(25)2-3-18(15)31-23(19)33/h2-5,10-12,16H,6-9H2,1H3,(H,30,32)(H,31,33)/t11-,12?,16-,24?/m1/s1
InChIKeyMPLJCABMSMAWDO-OKRWUHJYSA-N
MW459.44 g/mol
LogP4.63
Rot. Bonds6

About (2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide

(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide (PubChem CID 177350467) has the molecular formula C24H21F4N3O2 and a molecular weight of 459.44 g/mol. Its IUPAC name is (2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide
PubChem CID177350467
Molecular FormulaC24H21F4N3O2
Molecular Weight459.44 g/mol
Exact Mass459.16
IUPAC Name(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide
SMILESC[C@@H](NC(=O)[C@H](CC12CC(C1)C2)c1c(F)c2cc(F)ccc2[nH]c1=O)c1ncc(F)cc1F
InChIInChI=1S/C24H21F4N3O2/c1-11(21-17(27)5-14(26)10-29-21)30-22(32)16(9-24-6-12(7-24)8-24)19-20(28)15-4-13(25)2-3-18(15)31-23(19)33/h2-5,10-12,16H,6-9H2,1H3,(H,30,32)(H,31,33)/t11-,12?,16-,24?/m1/s1
InChIKeyMPLJCABMSMAWDO-OKRWUHJYSA-N
XLogP4.63
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide?
The IUPAC name of (2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide (CID 177350467) is (2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide.
What is the SMILES notation for (2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide?
The canonical SMILES for (2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide is C[C@@H](NC(=O)[C@H](CC12CC(C1)C2)c1c(F)c2cc(F)ccc2[nH]c1=O)c1ncc(F)cc1F.
What is the InChIKey of (2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide?
The InChIKey is MPLJCABMSMAWDO-OKRWUHJYSA-N. The full InChI is InChI=1S/C24H21F4N3O2/c1-11(21-17(27)5-14(26)10-29-21)30-22(32)16(9-24-6-12(7-24)8-24)19-20(28)15-4-13(25)2-3-18(15)31-23(19)33/h2-5,10-12,16H,6-9H2,1H3,(H,30,32)(H,31,33)/t11-,12?,16-,24?/m1/s1.
What are the key properties of (2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide?
(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide has a molecular weight of 459.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 177350467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).