(4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate

C30H29F3N6O3 — CID 53246865

IUPAC(4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)nn3)CC2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C30H29F3N6O3/c1-2-39(30(41)42-23-7-4-21(31)5-8-23)27-18-38(17-24(27)20-3-9-25(32)26(33)15-20)29(40)19-11-13-37(14-12-19)28-10-6-22(16-34)35-36-28/h3-10,15,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/m0/s1
InChIKeyBUYYAMACTLBDSL-RPLLCQBOSA-N
MW578.60 g/mol
LogP4.50
Rot. Bonds6

About (4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate

(4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 53246865) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
PubChem CID53246865
Molecular FormulaC30H29F3N6O3
Molecular Weight578.60 g/mol
Exact Mass578.23
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)nn3)CC2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C30H29F3N6O3/c1-2-39(30(41)42-23-7-4-21(31)5-8-23)27-18-38(17-24(27)20-3-9-25(32)26(33)15-20)29(40)19-11-13-37(14-12-19)28-10-6-22(16-34)35-36-28/h3-10,15,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/m0/s1
InChIKeyBUYYAMACTLBDSL-RPLLCQBOSA-N
XLogP4.50
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate (CID 53246865) is (4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)nn3)CC2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The InChIKey is BUYYAMACTLBDSL-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c1-2-39(30(41)42-23-7-4-21(31)5-8-23)27-18-38(17-24(27)20-3-9-25(32)26(33)15-20)29(40)19-11-13-37(14-12-19)28-10-6-22(16-34)35-36-28/h3-10,15,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 578.60 g/mol, XLogP of 4.50, 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)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 53246865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).