1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C31H33F8N7O3 — CID 89215878

IUPAC1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C(OCC(F)(F)F)C(F)(F)F)c3)nn2C2=CCCC=C2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C31H33F8N7O3/c1-18-26(20-13-40-45(14-20)28(31(37,38)39)49-17-30(34,35)36)43-46(21-6-4-3-5-7-21)27(18)42-29(47)41-25-16-44(10-11-48-2)15-22(25)19-8-9-23(32)24(33)12-19/h4,6-9,12-14,22,25,28H,3,5,10-11,15-17H2,1-2H3,(H2,41,42,47)/t22-,25+,28?/m0/s1
InChIKeyKXVKKXOSQTXFSV-LZOBGLDGSA-N
MW703.64 g/mol
LogP6.40
Rot. Bonds11

About 1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 89215878) has the molecular formula C31H33F8N7O3 and a molecular weight of 703.64 g/mol. Its IUPAC name is 1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID89215878
Molecular FormulaC31H33F8N7O3
Molecular Weight703.64 g/mol
Exact Mass703.25
IUPAC Name1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C(OCC(F)(F)F)C(F)(F)F)c3)nn2C2=CCCC=C2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C31H33F8N7O3/c1-18-26(20-13-40-45(14-20)28(31(37,38)39)49-17-30(34,35)36)43-46(21-6-4-3-5-7-21)27(18)42-29(47)41-25-16-44(10-11-48-2)15-22(25)19-8-9-23(32)24(33)12-19/h4,6-9,12-14,22,25,28H,3,5,10-11,15-17H2,1-2H3,(H2,41,42,47)/t22-,25+,28?/m0/s1
InChIKeyKXVKKXOSQTXFSV-LZOBGLDGSA-N
XLogP6.40
TPSA98.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.64
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 89215878) is 1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C(OCC(F)(F)F)C(F)(F)F)c3)nn2C2=CCCC=C2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is KXVKKXOSQTXFSV-LZOBGLDGSA-N. The full InChI is InChI=1S/C31H33F8N7O3/c1-18-26(20-13-40-45(14-20)28(31(37,38)39)49-17-30(34,35)36)43-46(21-6-4-3-5-7-21)27(18)42-29(47)41-25-16-44(10-11-48-2)15-22(25)19-8-9-23(32)24(33)12-19/h4,6-9,12-14,22,25,28H,3,5,10-11,15-17H2,1-2H3,(H2,41,42,47)/t22-,25+,28?/m0/s1.
What are the key properties of 1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 703.64 g/mol, XLogP of 6.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclohexa-1,5-dien-1-yl-4-methyl-3-[1-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 89215878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).