1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

C39H38FN9O3 — CID 118309232

IUPAC1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)N5CCCC5)cn4)c3)c3ccccc23)n(-c2cccc(F)c2)n1
InChIInChI=1S/C39H38FN9O3/c1-2-3-10-28-22-37(49(47-28)29-11-8-9-27(40)21-29)46-39(51)44-32-14-15-34(31-13-5-4-12-30(31)32)52-25-26-16-17-41-35(20-26)45-36-24-42-33(23-43-36)38(50)48-18-6-7-19-48/h4-5,8-9,11-17,20-24H,2-3,6-7,10,18-19,25H2,1H3,(H,41,43,45)(H2,44,46,51)
InChIKeyZYMZXTJSYKMTQV-UHFFFAOYSA-N
MW699.79 g/mol
LogP7.89
Rot. Bonds12

About 1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118309232) has the molecular formula C39H38FN9O3 and a molecular weight of 699.79 g/mol. Its IUPAC name is 1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
PubChem CID118309232
Molecular FormulaC39H38FN9O3
Molecular Weight699.79 g/mol
Exact Mass699.31
IUPAC Name1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)N5CCCC5)cn4)c3)c3ccccc23)n(-c2cccc(F)c2)n1
InChIInChI=1S/C39H38FN9O3/c1-2-3-10-28-22-37(49(47-28)29-11-8-9-27(40)21-29)46-39(51)44-32-14-15-34(31-13-5-4-12-30(31)32)52-25-26-16-17-41-35(20-26)45-36-24-42-33(23-43-36)38(50)48-18-6-7-19-48/h4-5,8-9,11-17,20-24H,2-3,6-7,10,18-19,25H2,1H3,(H,41,43,45)(H2,44,46,51)
InChIKeyZYMZXTJSYKMTQV-UHFFFAOYSA-N
XLogP7.89
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.79
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
The IUPAC name of 1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118309232) is 1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is CCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)N5CCCC5)cn4)c3)c3ccccc23)n(-c2cccc(F)c2)n1.
What is the InChIKey of 1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
The InChIKey is ZYMZXTJSYKMTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN9O3/c1-2-3-10-28-22-37(49(47-28)29-11-8-9-27(40)21-29)46-39(51)44-32-14-15-34(31-13-5-4-12-30(31)32)52-25-26-16-17-41-35(20-26)45-36-24-42-33(23-43-36)38(50)48-18-6-7-19-48/h4-5,8-9,11-17,20-24H,2-3,6-7,10,18-19,25H2,1H3,(H,41,43,45)(H2,44,46,51).
What are the key properties of 1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 699.79 g/mol, XLogP of 7.89, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118309232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).