N-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide

C25H26FN3O — CID 56644388

IUPACN-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide
SMILESO=C(N[C@H](CN1CC[C@@H](F)C1)c1ccccc1)C1(c2cnc3ccccc3c2)CC1
InChIInChI=1S/C25H26FN3O/c26-21-10-13-29(16-21)17-23(18-6-2-1-3-7-18)28-24(30)25(11-12-25)20-14-19-8-4-5-9-22(19)27-15-20/h1-9,14-15,21,23H,10-13,16-17H2,(H,28,30)/t21-,23-/m1/s1
InChIKeyFWDHKUINAPXKTE-FYYLOGMGSA-N
MW403.50 g/mol
LogP4.17
Rot. Bonds6

About N-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide

N-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide (PubChem CID 56644388) has the molecular formula C25H26FN3O and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide
PubChem CID56644388
Molecular FormulaC25H26FN3O
Molecular Weight403.50 g/mol
Exact Mass403.21
IUPAC NameN-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide
SMILESO=C(N[C@H](CN1CC[C@@H](F)C1)c1ccccc1)C1(c2cnc3ccccc3c2)CC1
InChIInChI=1S/C25H26FN3O/c26-21-10-13-29(16-21)17-23(18-6-2-1-3-7-18)28-24(30)25(11-12-25)20-14-19-8-4-5-9-22(19)27-15-20/h1-9,14-15,21,23H,10-13,16-17H2,(H,28,30)/t21-,23-/m1/s1
InChIKeyFWDHKUINAPXKTE-FYYLOGMGSA-N
XLogP4.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide (CID 56644388) is N-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide is O=C(N[C@H](CN1CC[C@@H](F)C1)c1ccccc1)C1(c2cnc3ccccc3c2)CC1.
What is the InChIKey of N-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide?
The InChIKey is FWDHKUINAPXKTE-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H26FN3O/c26-21-10-13-29(16-21)17-23(18-6-2-1-3-7-18)28-24(30)25(11-12-25)20-14-19-8-4-5-9-22(19)27-15-20/h1-9,14-15,21,23H,10-13,16-17H2,(H,28,30)/t21-,23-/m1/s1.
What are the key properties of N-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide?
N-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 56644388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).