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

C28H34F2N6O2 — CID 71041013

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-phenyl-3-piperidin-4-ylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(C3CCNCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H34F2N6O2/c1-38-14-13-35-17-22(20-7-8-23(29)24(30)15-20)26(18-35)32-28(37)33-27-16-25(19-9-11-31-12-10-19)34-36(27)21-5-3-2-4-6-21/h2-8,15-16,19,22,26,31H,9-14,17-18H2,1H3,(H2,32,33,37)/t22-,26+/m0/s1
InChIKeyMMWYEJBBHKBFLP-BKMJKUGQSA-N
MW524.62 g/mol
LogP3.85
Rot. Bonds8

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-phenyl-3-piperidin-4-ylpyrazol-5-yl)urea (PubChem CID 71041013) has the molecular formula C28H34F2N6O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-phenyl-3-piperidin-4-ylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-phenyl-3-piperidin-4-ylpyrazol-5-yl)urea
PubChem CID71041013
Molecular FormulaC28H34F2N6O2
Molecular Weight524.62 g/mol
Exact Mass524.27
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-phenyl-3-piperidin-4-ylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(C3CCNCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H34F2N6O2/c1-38-14-13-35-17-22(20-7-8-23(29)24(30)15-20)26(18-35)32-28(37)33-27-16-25(19-9-11-31-12-10-19)34-36(27)21-5-3-2-4-6-21/h2-8,15-16,19,22,26,31H,9-14,17-18H2,1H3,(H2,32,33,37)/t22-,26+/m0/s1
InChIKeyMMWYEJBBHKBFLP-BKMJKUGQSA-N
XLogP3.85
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-phenyl-3-piperidin-4-ylpyrazol-5-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 5
CID 71041284
US10323022, Example 441
CID 71041443
US10323022, Example 511
CID 71041449
US10323022, Example 194
CID 118128612
Pyrrolidinyl urea derivative 11
CID 118128775
US10323022, Example 445
CID 118148480
US10640495, Example I-31
CID 135226209
US10640495, Example I-344
CID 135226370
2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide
CID 16026399
1-(4-Acetamido-3-methyl-1-phenyl-1H-pyrazol-5-YL)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 16030677

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-phenyl-3-piperidin-4-ylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-phenyl-3-piperidin-4-ylpyrazol-5-yl)urea (CID 71041013) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-phenyl-3-piperidin-4-ylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-phenyl-3-piperidin-4-ylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-phenyl-3-piperidin-4-ylpyrazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cc(C3CCNCC3)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-phenyl-3-piperidin-4-ylpyrazol-5-yl)urea?
The InChIKey is MMWYEJBBHKBFLP-BKMJKUGQSA-N. The full InChI is InChI=1S/C28H34F2N6O2/c1-38-14-13-35-17-22(20-7-8-23(29)24(30)15-20)26(18-35)32-28(37)33-27-16-25(19-9-11-31-12-10-19)34-36(27)21-5-3-2-4-6-21/h2-8,15-16,19,22,26,31H,9-14,17-18H2,1H3,(H2,32,33,37)/t22-,26+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-phenyl-3-piperidin-4-ylpyrazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-phenyl-3-piperidin-4-ylpyrazol-5-yl)urea has a molecular weight of 524.62 g/mol, XLogP of 3.85, 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-(1-phenyl-3-piperidin-4-ylpyrazol-5-yl)urea is sourced from PubChem (CID 71041013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).