1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea

C29H22ClN7O2 — CID 137438512

IUPAC1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea
SMILESCc1ccc(NC(=O)NCc2cc3cc(-c4cc(Cl)c5[nH]ncc5c4)c(-c4ccccc4)nc3[nH]c2=O)nc1
InChIInChI=1S/C29H22ClN7O2/c1-16-7-8-24(31-13-16)34-29(39)32-14-21-10-19-11-22(18-9-20-15-33-37-26(20)23(30)12-18)25(17-5-3-2-4-6-17)35-27(19)36-28(21)38/h2-13,15H,14H2,1H3,(H,33,37)(H,35,36,38)(H2,31,32,34,39)
InChIKeyPBDDGTRYFFMCCA-UHFFFAOYSA-N
MW536.00 g/mol
LogP5.81
Rot. Bonds5

About 1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea

1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea (PubChem CID 137438512) has the molecular formula C29H22ClN7O2 and a molecular weight of 536.00 g/mol. Its IUPAC name is 1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea
PubChem CID137438512
Molecular FormulaC29H22ClN7O2
Molecular Weight536.00 g/mol
Exact Mass535.15
IUPAC Name1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea
SMILESCc1ccc(NC(=O)NCc2cc3cc(-c4cc(Cl)c5[nH]ncc5c4)c(-c4ccccc4)nc3[nH]c2=O)nc1
InChIInChI=1S/C29H22ClN7O2/c1-16-7-8-24(31-13-16)34-29(39)32-14-21-10-19-11-22(18-9-20-15-33-37-26(20)23(30)12-18)25(17-5-3-2-4-6-17)35-27(19)36-28(21)38/h2-13,15H,14H2,1H3,(H,33,37)(H,35,36,38)(H2,31,32,34,39)
InChIKeyPBDDGTRYFFMCCA-UHFFFAOYSA-N
XLogP5.81
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.00
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea?
The IUPAC name of 1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea (CID 137438512) is 1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea is Cc1ccc(NC(=O)NCc2cc3cc(-c4cc(Cl)c5[nH]ncc5c4)c(-c4ccccc4)nc3[nH]c2=O)nc1.
What is the InChIKey of 1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea?
The InChIKey is PBDDGTRYFFMCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN7O2/c1-16-7-8-24(31-13-16)34-29(39)32-14-21-10-19-11-22(18-9-20-15-33-37-26(20)23(30)12-18)25(17-5-3-2-4-6-17)35-27(19)36-28(21)38/h2-13,15H,14H2,1H3,(H,33,37)(H,35,36,38)(H2,31,32,34,39).
What are the key properties of 1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea?
1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea has a molecular weight of 536.00 g/mol, XLogP of 5.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(7-chloro-1H-indazol-5-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-3-(5-methyl-2-pyridinyl)urea is sourced from PubChem (CID 137438512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).