1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea

C46H41F4N13O4 — CID 87164285

IUPAC1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea
SMILESCc1c(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2F)cnn1C1CCCC1.Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cncc(F)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C25H25F2N7O2.C21H16F2N6O2/c1-15-21(13-30-34(15)17-5-3-4-6-17)32-25(35)31-19-7-8-22(24(27)23(19)26)36-18-9-10-28-20(11-18)16-12-29-33(2)14-16;1-29-12-13(9-26-29)20-8-17(4-5-25-20)31-16-2-3-19(18(23)7-16)28-21(30)27-15-6-14(22)10-24-11-15/h7-14,17H,3-6H2,1-2H3,(H2,31,32,35);2-12H,1H3,(H2,27,28,30)
InChIKeyZARCEGVNHMEGBW-UHFFFAOYSA-N
MW915.91 g/mol
LogP10.41
Rot. Bonds11

About 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea

1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea (PubChem CID 87164285) has the molecular formula C46H41F4N13O4 and a molecular weight of 915.91 g/mol. Its IUPAC name is 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea.

Molecular Properties

Compound Name1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea
PubChem CID87164285
Molecular FormulaC46H41F4N13O4
Molecular Weight915.91 g/mol
Exact Mass915.33
IUPAC Name1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea
SMILESCc1c(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2F)cnn1C1CCCC1.Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cncc(F)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C25H25F2N7O2.C21H16F2N6O2/c1-15-21(13-30-34(15)17-5-3-4-6-17)32-25(35)31-19-7-8-22(24(27)23(19)26)36-18-9-10-28-20(11-18)16-12-29-33(2)14-16;1-29-12-13(9-26-29)20-8-17(4-5-25-20)31-16-2-3-19(18(23)7-16)28-21(30)27-15-6-14(22)10-24-11-15/h7-14,17H,3-6H2,1-2H3,(H2,31,32,35);2-12H,1H3,(H2,27,28,30)
InChIKeyZARCEGVNHMEGBW-UHFFFAOYSA-N
XLogP10.41
TPSA192.85 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.91
LogP ≤ 510.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea?
The IUPAC name of 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea (CID 87164285) is 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea.
What is the SMILES notation for 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea?
The canonical SMILES for 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea is Cc1c(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2F)cnn1C1CCCC1.Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cncc(F)c4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea?
The InChIKey is ZARCEGVNHMEGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O2.C21H16F2N6O2/c1-15-21(13-30-34(15)17-5-3-4-6-17)32-25(35)31-19-7-8-22(24(27)23(19)26)36-18-9-10-28-20(11-18)16-12-29-33(2)14-16;1-29-12-13(9-26-29)20-8-17(4-5-25-20)31-16-2-3-19(18(23)7-16)28-21(30)27-15-6-14(22)10-24-11-15/h7-14,17H,3-6H2,1-2H3,(H2,31,32,35);2-12H,1H3,(H2,27,28,30).
What are the key properties of 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea?
1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea has a molecular weight of 915.91 g/mol, XLogP of 10.41, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea is sourced from PubChem (CID 87164285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).