1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea

C29H29F7N6O3 — CID 59175894

IUPAC1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea
SMILESCn1nc(C2CC2)cc1NC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C29H29F7N6O3/c1-40-24(15-23(39-40)18-4-5-18)38-26(44)37-22-9-6-19(14-21(22)30)25(43)42-12-10-41(11-13-42)16-17-2-7-20(8-3-17)27(45,28(31,32)33)29(34,35)36/h2-3,6-9,14-15,18,45H,4-5,10-13,16H2,1H3,(H2,37,38,44)
InChIKeyHLSNYELDSYPMAJ-UHFFFAOYSA-N
MW642.58 g/mol
LogP5.35
Rot. Bonds7

About 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea

1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea (PubChem CID 59175894) has the molecular formula C29H29F7N6O3 and a molecular weight of 642.58 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea
PubChem CID59175894
Molecular FormulaC29H29F7N6O3
Molecular Weight642.58 g/mol
Exact Mass642.22
IUPAC Name1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea
SMILESCn1nc(C2CC2)cc1NC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C29H29F7N6O3/c1-40-24(15-23(39-40)18-4-5-18)38-26(44)37-22-9-6-19(14-21(22)30)25(43)42-12-10-41(11-13-42)16-17-2-7-20(8-3-17)27(45,28(31,32)33)29(34,35)36/h2-3,6-9,14-15,18,45H,4-5,10-13,16H2,1H3,(H2,37,38,44)
InChIKeyHLSNYELDSYPMAJ-UHFFFAOYSA-N
XLogP5.35
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.58
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea?
The IUPAC name of 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea (CID 59175894) is 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea.
What is the SMILES notation for 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea?
The canonical SMILES for 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea is Cn1nc(C2CC2)cc1NC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F.
What is the InChIKey of 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea?
The InChIKey is HLSNYELDSYPMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F7N6O3/c1-40-24(15-23(39-40)18-4-5-18)38-26(44)37-22-9-6-19(14-21(22)30)25(43)42-12-10-41(11-13-42)16-17-2-7-20(8-3-17)27(45,28(31,32)33)29(34,35)36/h2-3,6-9,14-15,18,45H,4-5,10-13,16H2,1H3,(H2,37,38,44).
What are the key properties of 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea?
1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea has a molecular weight of 642.58 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea is sourced from PubChem (CID 59175894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).