1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea

C29H27FN6O2 — CID 66680959

IUPAC1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(OCCCc4ccncc4)c4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C29H27FN6O2/c1-18-4-10-23(30)24(17-18)34-29(37)33-21-7-5-20(6-8-21)22-9-11-25(27-26(22)28(31)36-35-27)38-16-2-3-19-12-14-32-15-13-19/h4-15,17H,2-3,16H2,1H3,(H3,31,35,36)(H2,33,34,37)
InChIKeyQAFQPWYVEAVION-UHFFFAOYSA-N
MW510.57 g/mol
LogP6.31
Rot. Bonds8

About 1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 66680959) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID66680959
Molecular FormulaC29H27FN6O2
Molecular Weight510.57 g/mol
Exact Mass510.22
IUPAC Name1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(OCCCc4ccncc4)c4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C29H27FN6O2/c1-18-4-10-23(30)24(17-18)34-29(37)33-21-7-5-20(6-8-21)22-9-11-25(27-26(22)28(31)36-35-27)38-16-2-3-19-12-14-32-15-13-19/h4-15,17H,2-3,16H2,1H3,(H3,31,35,36)(H2,33,34,37)
InChIKeyQAFQPWYVEAVION-UHFFFAOYSA-N
XLogP6.31
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea with MolForge

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Related Compounds

1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 66680975
1-[4-[3-amino-7-(methoxymethoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 11166445
1-[4-[3-amino-7-(3-amino-3-methylbutoxy)-1H-indazol-4-yl]naphthalen-1-yl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-[3-amino-7-(3-amino-3-methylbutoxy)-1H-indazol-4-yl]naphthalen-1-yl]-3-(3-methylphenyl)urea
CID 161366958
1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 66680715
1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
CID 141360769
1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea
CID 66682276
1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea
CID 66680417
1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea
CID 66681736
1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 69169305
1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 66681573
[6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid
CID 131735817
1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 18450937

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 66680959) is 1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(OCCCc4ccncc4)c4[nH]nc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is QAFQPWYVEAVION-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c1-18-4-10-23(30)24(17-18)34-29(37)33-21-7-5-20(6-8-21)22-9-11-25(27-26(22)28(31)36-35-27)38-16-2-3-19-12-14-32-15-13-19/h4-15,17H,2-3,16H2,1H3,(H3,31,35,36)(H2,33,34,37).
What are the key properties of 1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 510.57 g/mol, XLogP of 6.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 66680959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).