(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate

C31H32ClFN6O3 — CID 53246029

IUPAC(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)nn3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H32ClFN6O3/c1-20(2)39(31(41)42-26-10-7-24(33)8-11-26)28-19-38(18-27(28)21-3-5-23(32)6-4-21)30(40)22-13-15-37(16-14-22)29-12-9-25(17-34)35-36-29/h3-12,20,22,27-28H,13-16,18-19H2,1-2H3/t27-,28+/m0/s1
InChIKeyFEGXKXZCUXBIJG-WUFINQPMSA-N
MW591.09 g/mol
LogP5.26
Rot. Bonds6

About (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate (PubChem CID 53246029) has the molecular formula C31H32ClFN6O3 and a molecular weight of 591.09 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate
PubChem CID53246029
Molecular FormulaC31H32ClFN6O3
Molecular Weight591.09 g/mol
Exact Mass590.22
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)nn3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H32ClFN6O3/c1-20(2)39(31(41)42-26-10-7-24(33)8-11-26)28-19-38(18-27(28)21-3-5-23(32)6-4-21)30(40)22-13-15-37(16-14-22)29-12-9-25(17-34)35-36-29/h3-12,20,22,27-28H,13-16,18-19H2,1-2H3/t27-,28+/m0/s1
InChIKeyFEGXKXZCUXBIJG-WUFINQPMSA-N
XLogP5.26
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.09
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate (CID 53246029) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate is CC(C)N(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)nn3)CC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
The InChIKey is FEGXKXZCUXBIJG-WUFINQPMSA-N. The full InChI is InChI=1S/C31H32ClFN6O3/c1-20(2)39(31(41)42-26-10-7-24(33)8-11-26)28-19-38(18-27(28)21-3-5-23(32)6-4-21)30(40)22-13-15-37(16-14-22)29-12-9-25(17-34)35-36-29/h3-12,20,22,27-28H,13-16,18-19H2,1-2H3/t27-,28+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate has a molecular weight of 591.09 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 53246029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).