N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide

C37H41F2N5O4 — CID 178013859

IUPACN-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
SMILESC[C@H](NC(=O)C1C[C@@H](F)CN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1)c1cc(O[C@H]2CCN(C3CC3)C2)ccc1/C=C/C1CC1
InChIInChI=1S/C37H41F2N5O4/c1-22(31-18-29(11-6-24(31)5-4-23-2-3-23)48-30-14-15-43(21-30)28-9-10-28)41-37(47)34-17-27(39)20-44(34)35(45)19-40-36(46)33-12-7-25-16-26(38)8-13-32(25)42-33/h4-8,11-13,16,18,22-23,27-28,30,34H,2-3,9-10,14-15,17,19-21H2,1H3,(H,40,46)(H,41,47)/b5-4+/t22-,27+,30-,34?/m0/s1
InChIKeyOPFFTLZBPRVIFT-KRPLMKHASA-N
MW657.76 g/mol
LogP4.96
Rot. Bonds11

About N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide

N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide (PubChem CID 178013859) has the molecular formula C37H41F2N5O4 and a molecular weight of 657.76 g/mol. Its IUPAC name is N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]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-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
PubChem CID178013859
Molecular FormulaC37H41F2N5O4
Molecular Weight657.76 g/mol
Exact Mass657.31
IUPAC NameN-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
SMILESC[C@H](NC(=O)C1C[C@@H](F)CN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1)c1cc(O[C@H]2CCN(C3CC3)C2)ccc1/C=C/C1CC1
InChIInChI=1S/C37H41F2N5O4/c1-22(31-18-29(11-6-24(31)5-4-23-2-3-23)48-30-14-15-43(21-30)28-9-10-28)41-37(47)34-17-27(39)20-44(34)35(45)19-40-36(46)33-12-7-25-16-26(38)8-13-32(25)42-33/h4-8,11-13,16,18,22-23,27-28,30,34H,2-3,9-10,14-15,17,19-21H2,1H3,(H,40,46)(H,41,47)/b5-4+/t22-,27+,30-,34?/m0/s1
InChIKeyOPFFTLZBPRVIFT-KRPLMKHASA-N
XLogP4.96
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.76
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]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-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]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-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide (CID 178013859) is N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]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-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]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-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide is C[C@H](NC(=O)C1C[C@@H](F)CN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1)c1cc(O[C@H]2CCN(C3CC3)C2)ccc1/C=C/C1CC1.
What is the InChIKey of N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?
The InChIKey is OPFFTLZBPRVIFT-KRPLMKHASA-N. The full InChI is InChI=1S/C37H41F2N5O4/c1-22(31-18-29(11-6-24(31)5-4-23-2-3-23)48-30-14-15-43(21-30)28-9-10-28)41-37(47)34-17-27(39)20-44(34)35(45)19-40-36(46)33-12-7-25-16-26(38)8-13-32(25)42-33/h4-8,11-13,16,18,22-23,27-28,30,34H,2-3,9-10,14-15,17,19-21H2,1H3,(H,40,46)(H,41,47)/b5-4+/t22-,27+,30-,34?/m0/s1.
What are the key properties of N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?
N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide has a molecular weight of 657.76 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R)-2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-5-[(3S)-1-cyclopropylpyrrolidin-3-yl]oxyphenyl]ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide is sourced from PubChem (CID 178013859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).