N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide

C36H35F2N5O3 — CID 178014127

IUPACN-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
SMILESC=C[C@H](NC(=O)C1C[C@@H](F)CN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1)c1cc(C2=NCCC=C2)ccc1/C=C/C1CC1
InChIInChI=1S/C36H35F2N5O3/c1-2-29(28-18-25(30-5-3-4-16-39-30)11-10-23(28)9-8-22-6-7-22)42-36(46)33-19-27(38)21-43(33)34(44)20-40-35(45)32-14-12-24-17-26(37)13-15-31(24)41-32/h2-3,5,8-15,17-18,22,27,29,33H,1,4,6-7,16,19-21H2,(H,40,45)(H,42,46)/b9-8+/t27-,29+,33?/m1/s1
InChIKeyHYPTUCPWDNLAKK-XGRIDOFWSA-N
MW623.70 g/mol
LogP5.26
Rot. Bonds10

About N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide

N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide (PubChem CID 178014127) has the molecular formula C36H35F2N5O3 and a molecular weight of 623.70 g/mol. Its IUPAC name is N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
PubChem CID178014127
Molecular FormulaC36H35F2N5O3
Molecular Weight623.70 g/mol
Exact Mass623.27
IUPAC NameN-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
SMILESC=C[C@H](NC(=O)C1C[C@@H](F)CN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1)c1cc(C2=NCCC=C2)ccc1/C=C/C1CC1
InChIInChI=1S/C36H35F2N5O3/c1-2-29(28-18-25(30-5-3-4-16-39-30)11-10-23(28)9-8-22-6-7-22)42-36(46)33-19-27(38)21-43(33)34(44)20-40-35(45)32-14-12-24-17-26(37)13-15-31(24)41-32/h2-3,5,8-15,17-18,22,27,29,33H,1,4,6-7,16,19-21H2,(H,40,45)(H,42,46)/b9-8+/t27-,29+,33?/m1/s1
InChIKeyHYPTUCPWDNLAKK-XGRIDOFWSA-N
XLogP5.26
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?
The IUPAC name of N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide (CID 178014127) is N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide.
What is the SMILES notation for N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?
The canonical SMILES for N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide is C=C[C@H](NC(=O)C1C[C@@H](F)CN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1)c1cc(C2=NCCC=C2)ccc1/C=C/C1CC1.
What is the InChIKey of N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?
The InChIKey is HYPTUCPWDNLAKK-XGRIDOFWSA-N. The full InChI is InChI=1S/C36H35F2N5O3/c1-2-29(28-18-25(30-5-3-4-16-39-30)11-10-23(28)9-8-22-6-7-22)42-36(46)33-19-27(38)21-43(33)34(44)20-40-35(45)32-14-12-24-17-26(37)13-15-31(24)41-32/h2-3,5,8-15,17-18,22,27,29,33H,1,4,6-7,16,19-21H2,(H,40,45)(H,42,46)/b9-8+/t27-,29+,33?/m1/s1.
What are the key properties of N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?
N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide has a molecular weight of 623.70 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-(2,3-dihydropyridin-6-yl)phenyl]prop-2-enyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide is sourced from PubChem (CID 178014127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).