1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,3-diphenylpyrazol-5-yl)urea

C29H29F2N5O2 — CID 71041080

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,3-diphenylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H29F2N5O2/c1-38-15-14-35-18-23(21-12-13-24(30)25(31)16-21)27(19-35)32-29(37)33-28-17-26(20-8-4-2-5-9-20)34-36(28)22-10-6-3-7-11-22/h2-13,16-17,23,27H,14-15,18-19H2,1H3,(H2,32,33,37)/t23-,27+/m0/s1
InChIKeyOMDSERFHOZRNQZ-WNCULLNHSA-N
MW517.58 g/mol
LogP5.05
Rot. Bonds8

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,3-diphenylpyrazol-5-yl)urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,3-diphenylpyrazol-5-yl)urea (PubChem CID 71041080) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,3-diphenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,3-diphenylpyrazol-5-yl)urea
PubChem CID71041080
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,3-diphenylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H29F2N5O2/c1-38-15-14-35-18-23(21-12-13-24(30)25(31)16-21)27(19-35)32-29(37)33-28-17-26(20-8-4-2-5-9-20)34-36(28)22-10-6-3-7-11-22/h2-13,16-17,23,27H,14-15,18-19H2,1H3,(H2,32,33,37)/t23-,27+/m0/s1
InChIKeyOMDSERFHOZRNQZ-WNCULLNHSA-N
XLogP5.05
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3s,4r)-4-[3,4-Bis(Fluoranyl)phenyl]-1-(2-Methoxyethyl)pyrrolidin-3-Yl]-3-(5-Ethoxy-4-Methyl-2-Phenyl-Pyrazol-3-Yl)urea
CID 118128728
Pyrrolidinyl urea derivative 3
CID 71040977
Pyrrolidinyl urea derivative 4
CID 71041118
Pyrrolidinyl urea derivative 5
CID 71041284
US10323022, Example 441
CID 71041443
US10323022, Example 511
CID 71041449
US10323022, Example 194
CID 118128612
Pyrrolidinyl urea derivative 11
CID 118128775
1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 155551163
US10323022, Example 445
CID 118148480
US10640495, Example I-31
CID 135226209
2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide
CID 16026399

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,3-diphenylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,3-diphenylpyrazol-5-yl)urea (CID 71041080) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,3-diphenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,3-diphenylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,3-diphenylpyrazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccccc3)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-(1,3-diphenylpyrazol-5-yl)urea?
The InChIKey is OMDSERFHOZRNQZ-WNCULLNHSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-38-15-14-35-18-23(21-12-13-24(30)25(31)16-21)27(19-35)32-29(37)33-28-17-26(20-8-4-2-5-9-20)34-36(28)22-10-6-3-7-11-22/h2-13,16-17,23,27H,14-15,18-19H2,1H3,(H2,32,33,37)/t23-,27+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,3-diphenylpyrazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,3-diphenylpyrazol-5-yl)urea has a molecular weight of 517.58 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-(1,3-diphenylpyrazol-5-yl)urea is sourced from PubChem (CID 71041080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).