(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one

C38H57F2N5O — CID 126706050

IUPAC(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C38H57F2N5O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-37(46)44-24-20-32(21-25-44)33-28-35(42-34-27-31(2)19-23-41-34)43-36(29-33)45-26-22-38(39,40)30-45/h10-11,19,23,27-29,32H,3-9,12-18,20-22,24-26,30H2,1-2H3,(H,41,42,43)/b11-10-
InChIKeyRJGPUOVEFNCBPL-KHPPLWFESA-N
MW637.90 g/mol
LogP10.12
Rot. Bonds19

About (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one

(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one (PubChem CID 126706050) has the molecular formula C38H57F2N5O and a molecular weight of 637.90 g/mol. Its IUPAC name is (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one
PubChem CID126706050
Molecular FormulaC38H57F2N5O
Molecular Weight637.90 g/mol
Exact Mass637.45
IUPAC Name(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C38H57F2N5O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-37(46)44-24-20-32(21-25-44)33-28-35(42-34-27-31(2)19-23-41-34)43-36(29-33)45-26-22-38(39,40)30-45/h10-11,19,23,27-29,32H,3-9,12-18,20-22,24-26,30H2,1-2H3,(H,41,42,43)/b11-10-
InChIKeyRJGPUOVEFNCBPL-KHPPLWFESA-N
XLogP10.12
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.90
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one?
The IUPAC name of (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one (CID 126706050) is (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one.
What is the SMILES notation for (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one?
The canonical SMILES for (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one is CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.
What is the InChIKey of (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one?
The InChIKey is RJGPUOVEFNCBPL-KHPPLWFESA-N. The full InChI is InChI=1S/C38H57F2N5O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-37(46)44-24-20-32(21-25-44)33-28-35(42-34-27-31(2)19-23-41-34)43-36(29-33)45-26-22-38(39,40)30-45/h10-11,19,23,27-29,32H,3-9,12-18,20-22,24-26,30H2,1-2H3,(H,41,42,43)/b11-10-.
What are the key properties of (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one?
(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one has a molecular weight of 637.90 g/mol, XLogP of 10.12, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one is sourced from PubChem (CID 126706050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).