1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea

C28H28F5N7O2 — CID 165176153

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(C(F)(F)F)[nH]n3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H28F5N7O2/c1-16-25(22-13-24(37-36-22)28(31,32)33)38-40(18-6-4-3-5-7-18)26(16)35-27(41)34-23-15-39(10-11-42-2)14-19(23)17-8-9-20(29)21(30)12-17/h3-9,12-13,19,23H,10-11,14-15H2,1-2H3,(H,36,37)(H2,34,35,41)/t19-,23+/m0/s1
InChIKeyRMFQLMMXSPXESR-WMZHIEFXSA-N
MW589.57 g/mol
LogP5.10
Rot. Bonds8

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea (PubChem CID 165176153) has the molecular formula C28H28F5N7O2 and a molecular weight of 589.57 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea
PubChem CID165176153
Molecular FormulaC28H28F5N7O2
Molecular Weight589.57 g/mol
Exact Mass589.22
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(C(F)(F)F)[nH]n3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H28F5N7O2/c1-16-25(22-13-24(37-36-22)28(31,32)33)38-40(18-6-4-3-5-7-18)26(16)35-27(41)34-23-15-39(10-11-42-2)14-19(23)17-8-9-20(29)21(30)12-17/h3-9,12-13,19,23H,10-11,14-15H2,1-2H3,(H,36,37)(H2,34,35,41)/t19-,23+/m0/s1
InChIKeyRMFQLMMXSPXESR-WMZHIEFXSA-N
XLogP5.10
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea (CID 165176153) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(C(F)(F)F)[nH]n3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea?
The InChIKey is RMFQLMMXSPXESR-WMZHIEFXSA-N. The full InChI is InChI=1S/C28H28F5N7O2/c1-16-25(22-13-24(37-36-22)28(31,32)33)38-40(18-6-4-3-5-7-18)26(16)35-27(41)34-23-15-39(10-11-42-2)14-19(23)17-8-9-20(29)21(30)12-17/h3-9,12-13,19,23H,10-11,14-15H2,1-2H3,(H,36,37)(H2,34,35,41)/t19-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea has a molecular weight of 589.57 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea is sourced from PubChem (CID 165176153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).