1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea

C34H29ClF2N6O4 — CID 171063676

IUPAC1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea
SMILESCOc1cc(F)ccc1-c1cc(NC(=O)NC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)ncc1Cl
InChIInChI=1S/C34H29ClF2N6O4/c1-47-30-16-20(36)7-8-23(30)25-17-31(38-18-27(25)35)40-34(46)39-21-10-12-43(13-11-21)33(45)26-14-19(6-9-28(26)37)15-29-22-4-2-3-5-24(22)32(44)42-41-29/h2-9,14,16-18,21H,10-13,15H2,1H3,(H,42,44)(H2,38,39,40,46)
InChIKeySAFMVBSYHDMCPA-UHFFFAOYSA-N
MW659.09 g/mol
LogP5.94
Rot. Bonds7

About 1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea

1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea (PubChem CID 171063676) has the molecular formula C34H29ClF2N6O4 and a molecular weight of 659.09 g/mol. Its IUPAC name is 1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea
PubChem CID171063676
Molecular FormulaC34H29ClF2N6O4
Molecular Weight659.09 g/mol
Exact Mass658.19
IUPAC Name1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea
SMILESCOc1cc(F)ccc1-c1cc(NC(=O)NC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)ncc1Cl
InChIInChI=1S/C34H29ClF2N6O4/c1-47-30-16-20(36)7-8-23(30)25-17-31(38-18-27(25)35)40-34(46)39-21-10-12-43(13-11-21)33(45)26-14-19(6-9-28(26)37)15-29-22-4-2-3-5-24(22)32(44)42-41-29/h2-9,14,16-18,21H,10-13,15H2,1H3,(H,42,44)(H2,38,39,40,46)
InChIKeySAFMVBSYHDMCPA-UHFFFAOYSA-N
XLogP5.94
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.09
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea with MolForge

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Related Compounds

5-chloro-N-[4-(2-methoxynaphthalen-1-yl)-6-[2-(methylamino)propanoylamino]-2-pyridinyl]pyridine-2-carboxamide
CID 117902913
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide
CID 164610045
4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 171063675
Cdk9/parp-IN-1
CID 173640859
4-[[4-fluoro-3-[4-[6-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 175530350
4-[[4-fluoro-3-[4-[6-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 175530351
4-[[4-fluoro-3-[4-[[2-[[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 175530352
4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 175530353
4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 175530354
4-[[4-fluoro-3-[4-[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 175530355
4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 175530356
4-[[3-[4-[[2-[[4-(2,4-dimethoxyphenyl)-5-fluoro-2-pyridinyl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 175530358

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea?
The IUPAC name of 1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea (CID 171063676) is 1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea is COc1cc(F)ccc1-c1cc(NC(=O)NC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)ncc1Cl.
What is the InChIKey of 1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea?
The InChIKey is SAFMVBSYHDMCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClF2N6O4/c1-47-30-16-20(36)7-8-23(30)25-17-31(38-18-27(25)35)40-34(46)39-21-10-12-43(13-11-21)33(45)26-14-19(6-9-28(26)37)15-29-22-4-2-3-5-24(22)32(44)42-41-29/h2-9,14,16-18,21H,10-13,15H2,1H3,(H,42,44)(H2,38,39,40,46).
What are the key properties of 1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea?
1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea has a molecular weight of 659.09 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-3-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]urea is sourced from PubChem (CID 171063676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).