1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea

C31H28FN7O2 — CID 67252698

IUPAC1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea
SMILESCc1cnc(-c2ccc3c(c2)CCNC3)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c1
InChIInChI=1S/C31H28FN7O2/c1-19-11-29(30(35-15-19)21-3-4-22-16-33-9-7-20(22)12-21)38-31(40)37-27-6-5-24(13-26(27)32)41-25-8-10-34-28(14-25)23-17-36-39(2)18-23/h3-6,8,10-15,17-18,33H,7,9,16H2,1-2H3,(H2,37,38,40)
InChIKeyFIDSNLOIXJNTHP-UHFFFAOYSA-N
MW549.61 g/mol
LogP6.07
Rot. Bonds6

About 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea (PubChem CID 67252698) has the molecular formula C31H28FN7O2 and a molecular weight of 549.61 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea
PubChem CID67252698
Molecular FormulaC31H28FN7O2
Molecular Weight549.61 g/mol
Exact Mass549.23
IUPAC Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea
SMILESCc1cnc(-c2ccc3c(c2)CCNC3)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c1
InChIInChI=1S/C31H28FN7O2/c1-19-11-29(30(35-15-19)21-3-4-22-16-33-9-7-20(22)12-21)38-31(40)37-27-6-5-24(13-26(27)32)41-25-8-10-34-28(14-25)23-17-36-39(2)18-23/h3-6,8,10-15,17-18,33H,7,9,16H2,1-2H3,(H2,37,38,40)
InChIKeyFIDSNLOIXJNTHP-UHFFFAOYSA-N
XLogP6.07
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.61
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrol-3-yl]urea
CID 67252569
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-propan-2-yl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-oxazol-4-yl]urea
CID 67252561
1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297119
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea
CID 66729319
1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69295495
1-(3-cyclopentyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25242544
1-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 59322773
1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69295174
1-(3-chloro-5-morpholin-4-ylphenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66729164
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297702
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea
CID 66729334
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-propan-2-yl-5-quinolin-6-yl-1,3-thiazol-4-yl)urea
CID 67253608

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea (CID 67252698) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea is Cc1cnc(-c2ccc3c(c2)CCNC3)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea?
The InChIKey is FIDSNLOIXJNTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O2/c1-19-11-29(30(35-15-19)21-3-4-22-16-33-9-7-20(22)12-21)38-31(40)37-27-6-5-24(13-26(27)32)41-25-8-10-34-28(14-25)23-17-36-39(2)18-23/h3-6,8,10-15,17-18,33H,7,9,16H2,1-2H3,(H2,37,38,40).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea has a molecular weight of 549.61 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]urea is sourced from PubChem (CID 67252698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).