5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

C29H31Br2F2N5O — CID 59427432

IUPAC5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Br)c1
InChIInChI=1S/C29H31Br2F2N5O/c30-23-4-1-20(2-5-23)19-36-9-7-24(8-10-36)37-11-13-38(14-12-37)28-25(31)16-22(18-34-28)29(39)35-17-21-3-6-26(32)27(33)15-21/h1-6,15-16,18,24H,7-14,17,19H2,(H,35,39)
InChIKeyYZYCBZHIWOGBDH-UHFFFAOYSA-N
MW663.41 g/mol
LogP5.60
Rot. Bonds7

About 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 59427432) has the molecular formula C29H31Br2F2N5O and a molecular weight of 663.41 g/mol. Its IUPAC name is 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID59427432
Molecular FormulaC29H31Br2F2N5O
Molecular Weight663.41 g/mol
Exact Mass661.09
IUPAC Name5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Br)c1
InChIInChI=1S/C29H31Br2F2N5O/c30-23-4-1-20(2-5-23)19-36-9-7-24(8-10-36)37-11-13-38(14-12-37)28-25(31)16-22(18-34-28)29(39)35-17-21-3-6-26(32)27(33)15-21/h1-6,15-16,18,24H,7-14,17,19H2,(H,35,39)
InChIKeyYZYCBZHIWOGBDH-UHFFFAOYSA-N
XLogP5.60
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.41
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 10073313
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5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)-N-(3,4-difluorobenzyl)nicotinamide
CID 53322504
5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
CID 169410452
N-(2-bromo-4,6-difluorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
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2-(4-benzoylpiperazin-1-yl)-N-(3,5-dibromopyridin-2-yl)acetamide
CID 661097
2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide
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6-(4-fluoropiperidin-1-yl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
CID 23728916
(6-(4-(Cyanobenzyl)piperidin-4-ylamino)pyridin-3-yl)(4-(4-fluorobenzyl)piperazin-1-yl)methanone
CID 68084728
(Z)-N-(5-(1-(4-bromophenyl)prop-1-en-1-yl)pyridin-2-yl)-5-fluoro-4-methylnicotinamide
CID 70978482
(Z)-N-(5-(1-(4-bromophenyl)prop-1-en-1-yl)pyrazin-2-yl)-5-fluoro-4-methylnicotinamide
CID 70978582
{6-[(2,6-Difluorobenzyl)(methyl)amino]pyridin-3-yl}[(3R)-3-methyl-1,4'-bipiperidin-1'-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 59427432) is 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is O=C(NCc1ccc(F)c(F)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Br)c1.
What is the InChIKey of 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is YZYCBZHIWOGBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Br2F2N5O/c30-23-4-1-20(2-5-23)19-36-9-7-24(8-10-36)37-11-13-38(14-12-37)28-25(31)16-22(18-34-28)29(39)35-17-21-3-6-26(32)27(33)15-21/h1-6,15-16,18,24H,7-14,17,19H2,(H,35,39).
What are the key properties of 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 663.41 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59427432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).