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

C25H30FN3OS2 — CID 162029276

IUPACN-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane
SMILESO=C(N[C@H](CN1CC[C@H](F)C1)c1ccccc1)C1(c2cnc3ccccc3c2)CC1.S.S
InChIInChI=1S/C25H26FN3O.2H2S/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);2*1H2/t21-,23+;;/m0../s1
InChIKeyYVUNSUMYWIREBA-WEYMJNKBSA-N
MW471.67 g/mol
LogP4.39
Rot. Bonds6

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

N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane (PubChem CID 162029276) has the molecular formula C25H30FN3OS2 and a molecular weight of 471.67 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane
PubChem CID162029276
Molecular FormulaC25H30FN3OS2
Molecular Weight471.67 g/mol
Exact Mass471.18
IUPAC NameN-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane
SMILESO=C(N[C@H](CN1CC[C@H](F)C1)c1ccccc1)C1(c2cnc3ccccc3c2)CC1.S.S
InChIInChI=1S/C25H26FN3O.2H2S/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);2*1H2/t21-,23+;;/m0../s1
InChIKeyYVUNSUMYWIREBA-WEYMJNKBSA-N
XLogP4.39
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane?
The IUPAC name of N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane (CID 162029276) is N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane?
The canonical SMILES for N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane is O=C(N[C@H](CN1CC[C@H](F)C1)c1ccccc1)C1(c2cnc3ccccc3c2)CC1.S.S.
What is the InChIKey of N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane?
The InChIKey is YVUNSUMYWIREBA-WEYMJNKBSA-N. The full InChI is InChI=1S/C25H26FN3O.2H2S/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);2*1H2/t21-,23+;;/m0../s1.
What are the key properties of N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane?
N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane has a molecular weight of 471.67 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylethyl]-1-quinolin-3-ylcyclopropane-1-carboxamide;sulfane is sourced from PubChem (CID 162029276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).