N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide

C26H31FN6O — CID 112837758

IUPACN-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
SMILESCn1cccc1C1CCCN1C(=O)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H31FN6O/c1-30-12-2-4-23(30)24-5-3-13-33(24)26(34)29-19-20-10-11-28-25(18-20)32-16-14-31(15-17-32)22-8-6-21(27)7-9-22/h2,4,6-12,18,24H,3,5,13-17,19H2,1H3,(H,29,34)
InChIKeyGJXRBVXDMOKJHZ-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.93
Rot. Bonds5

About N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide

N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 112837758) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
PubChem CID112837758
Molecular FormulaC26H31FN6O
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC NameN-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
SMILESCn1cccc1C1CCCN1C(=O)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H31FN6O/c1-30-12-2-4-23(30)24-5-3-13-33(24)26(34)29-19-20-10-11-28-25(18-20)32-16-14-31(15-17-32)22-8-6-21(27)7-9-22/h2,4,6-12,18,24H,3,5,13-17,19H2,1H3,(H,29,34)
InChIKeyGJXRBVXDMOKJHZ-UHFFFAOYSA-N
XLogP3.93
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide (CID 112837758) is N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide is Cn1cccc1C1CCCN1C(=O)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is GJXRBVXDMOKJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O/c1-30-12-2-4-23(30)24-5-3-13-33(24)26(34)29-19-20-10-11-28-25(18-20)32-16-14-31(15-17-32)22-8-6-21(27)7-9-22/h2,4,6-12,18,24H,3,5,13-17,19H2,1H3,(H,29,34).
What are the key properties of N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide?
N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 112837758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).