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

C40H40FN9O3 — CID 118309234

IUPAC1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)N5CCC(F)C5)cn4)c3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C40H40FN9O3/c1-3-4-7-29-21-38(50(48-29)30-12-10-26(2)11-13-30)47-40(52)45-33-14-15-35(32-9-6-5-8-31(32)33)53-25-27-16-18-42-36(20-27)46-37-23-43-34(22-44-37)39(51)49-19-17-28(41)24-49/h5-6,8-16,18,20-23,28H,3-4,7,17,19,24-25H2,1-2H3,(H,42,44,46)(H2,45,47,52)
InChIKeySLXUCPFOFHFCAR-UHFFFAOYSA-N
MW713.82 g/mol
LogP8.01
Rot. Bonds12

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

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118309234) has the molecular formula C40H40FN9O3 and a molecular weight of 713.82 g/mol. Its IUPAC name is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
PubChem CID118309234
Molecular FormulaC40H40FN9O3
Molecular Weight713.82 g/mol
Exact Mass713.32
IUPAC Name1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)N5CCC(F)C5)cn4)c3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C40H40FN9O3/c1-3-4-7-29-21-38(50(48-29)30-12-10-26(2)11-13-30)47-40(52)45-33-14-15-35(32-9-6-5-8-31(32)33)53-25-27-16-18-42-36(20-27)46-37-23-43-34(22-44-37)39(51)49-19-17-28(41)24-49/h5-6,8-16,18,20-23,28H,3-4,7,17,19,24-25H2,1-2H3,(H,42,44,46)(H2,45,47,52)
InChIKeySLXUCPFOFHFCAR-UHFFFAOYSA-N
XLogP8.01
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.82
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309273
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 134468768
N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide
CID 71260579
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(3S)-3-methoxypiperidine-1-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118316958
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118317589
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309353
N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxypropanamide
CID 143967329
1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118317615
1-[3-butyl-1-(5-methylthiophen-2-yl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309293
1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309247
5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazine-2-carboxamide
CID 118317444
5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[(4R)-4-morpholin-4-yloxolan-3-yl]pyrazine-2-carboxamide
CID 144902057

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
The IUPAC name of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118309234) is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is CCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)N5CCC(F)C5)cn4)c3)c3ccccc23)n(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
The InChIKey is SLXUCPFOFHFCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN9O3/c1-3-4-7-29-21-38(50(48-29)30-12-10-26(2)11-13-30)47-40(52)45-33-14-15-35(32-9-6-5-8-31(32)33)53-25-27-16-18-42-36(20-27)46-37-23-43-34(22-44-37)39(51)49-19-17-28(41)24-49/h5-6,8-16,18,20-23,28H,3-4,7,17,19,24-25H2,1-2H3,(H,42,44,46)(H2,45,47,52).
What are the key properties of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 713.82 g/mol, XLogP of 8.01, 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-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118309234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).