1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide

C41H49F2N9O — CID 171540106

IUPAC1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide
SMILESNC(=O)C1CC(Nc2cc(N3CCC(C4CCN(c5ccnc(NC6CCCN(c7cccc(F)c7)C6)c5)C4)C3)ccn2)CN(c2cccc(F)c2)C1
InChIInChI=1S/C41H49F2N9O/c42-31-4-1-7-35(19-31)49-15-3-6-33(26-49)47-39-21-37(9-13-45-39)50-16-11-28(23-50)29-12-17-51(24-29)38-10-14-46-40(22-38)48-34-18-30(41(44)53)25-52(27-34)36-8-2-5-32(43)20-36/h1-2,4-5,7-10,13-14,19-22,28-30,33-34H,3,6,11-12,15-18,23-27H2,(H2,44,53)(H,45,47)(H,46,48)
InChIKeyMRPPWSLKYSIXOL-UHFFFAOYSA-N
MW721.90 g/mol
LogP5.98
Rot. Bonds10

About 1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide

1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide (PubChem CID 171540106) has the molecular formula C41H49F2N9O and a molecular weight of 721.90 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide
PubChem CID171540106
Molecular FormulaC41H49F2N9O
Molecular Weight721.90 g/mol
Exact Mass721.40
IUPAC Name1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide
SMILESNC(=O)C1CC(Nc2cc(N3CCC(C4CCN(c5ccnc(NC6CCCN(c7cccc(F)c7)C6)c5)C4)C3)ccn2)CN(c2cccc(F)c2)C1
InChIInChI=1S/C41H49F2N9O/c42-31-4-1-7-35(19-31)49-15-3-6-33(26-49)47-39-21-37(9-13-45-39)50-16-11-28(23-50)29-12-17-51(24-29)38-10-14-46-40(22-38)48-34-18-30(41(44)53)25-52(27-34)36-8-2-5-32(43)20-36/h1-2,4-5,7-10,13-14,19-22,28-30,33-34H,3,6,11-12,15-18,23-27H2,(H2,44,53)(H,45,47)(H,46,48)
InChIKeyMRPPWSLKYSIXOL-UHFFFAOYSA-N
XLogP5.98
TPSA105.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.90
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide with MolForge

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Related Compounds

4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyridin-2-amine
CID 171540303
4-(azepan-1-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyridin-2-amine
CID 171540304
1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 171539765
3-amino-N-[1-(3-fluorophenyl)piperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119884134
1-(3-fluorophenyl)piperidine-4-carboxamide
CID 117008345
N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-morpholin-4-ylpyrimidin-4-amine
CID 162368315
N-[(3R)-1-(3-methylphenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine
CID 171540040
6-(4-ethylpiperazin-1-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyrimidin-4-amine
CID 171540065
2-amino-N-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-piperidin-1-ylphenyl]methyl]acetamide
CID 171539907
1-(3-fluorophenyl)-3-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidine-2-carboxylic acid
CID 171540438
6-[[1-(3-fluorophenyl)piperidin-4-yl]amino]pyrimidine-4-carboxylic acid
CID 167900008
N-[1-(3-fluorophenyl)piperidin-3-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119884155

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide (CID 171540106) is 1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide is NC(=O)C1CC(Nc2cc(N3CCC(C4CCN(c5ccnc(NC6CCCN(c7cccc(F)c7)C6)c5)C4)C3)ccn2)CN(c2cccc(F)c2)C1.
What is the InChIKey of 1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide?
The InChIKey is MRPPWSLKYSIXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F2N9O/c42-31-4-1-7-35(19-31)49-15-3-6-33(26-49)47-39-21-37(9-13-45-39)50-16-11-28(23-50)29-12-17-51(24-29)38-10-14-46-40(22-38)48-34-18-30(41(44)53)25-52(27-34)36-8-2-5-32(43)20-36/h1-2,4-5,7-10,13-14,19-22,28-30,33-34H,3,6,11-12,15-18,23-27H2,(H2,44,53)(H,45,47)(H,46,48).
What are the key properties of 1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide?
1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide has a molecular weight of 721.90 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide is sourced from PubChem (CID 171540106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).