N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide

C30H32FN5O3 — CID 178013954

IUPACN-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
SMILESC[C@H](NC(=O)C1CCCN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1)c1ccccc1/C=C/C1CNC1
InChIInChI=1S/C30H32FN5O3/c1-19(24-6-3-2-5-21(24)9-8-20-16-32-17-20)34-30(39)27-7-4-14-36(27)28(37)18-33-29(38)26-12-10-22-15-23(31)11-13-25(22)35-26/h2-3,5-6,8-13,15,19-20,27,32H,4,7,14,16-18H2,1H3,(H,33,38)(H,34,39)/b9-8+/t19-,27?/m0/s1
InChIKeyHHUPMZOYCTYGGS-LNVWLYNFSA-N
MW529.62 g/mol
LogP3.20
Rot. Bonds8

About N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide

N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide (PubChem CID 178013954) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
PubChem CID178013954
Molecular FormulaC30H32FN5O3
Molecular Weight529.62 g/mol
Exact Mass529.25
IUPAC NameN-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
SMILESC[C@H](NC(=O)C1CCCN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1)c1ccccc1/C=C/C1CNC1
InChIInChI=1S/C30H32FN5O3/c1-19(24-6-3-2-5-21(24)9-8-20-16-32-17-20)34-30(39)27-7-4-14-36(27)28(37)18-33-29(38)26-12-10-22-15-23(31)11-13-25(22)35-26/h2-3,5-6,8-13,15,19-20,27,32H,4,7,14,16-18H2,1H3,(H,33,38)(H,34,39)/b9-8+/t19-,27?/m0/s1
InChIKeyHHUPMZOYCTYGGS-LNVWLYNFSA-N
XLogP3.20
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?
The IUPAC name of N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide (CID 178013954) is N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide.
What is the SMILES notation for N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?
The canonical SMILES for N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide is C[C@H](NC(=O)C1CCCN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1)c1ccccc1/C=C/C1CNC1.
What is the InChIKey of N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?
The InChIKey is HHUPMZOYCTYGGS-LNVWLYNFSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-19(24-6-3-2-5-21(24)9-8-20-16-32-17-20)34-30(39)27-7-4-14-36(27)28(37)18-33-29(38)26-12-10-22-15-23(31)11-13-25(22)35-26/h2-3,5-6,8-13,15,19-20,27,32H,4,7,14,16-18H2,1H3,(H,33,38)(H,34,39)/b9-8+/t19-,27?/m0/s1.
What are the key properties of N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?
N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[(1S)-1-[2-[(E)-2-(azetidin-3-yl)ethenyl]phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide is sourced from PubChem (CID 178013954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).