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

C29H36F2N6O3 — CID 118129133

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(piperidin-4-yloxymethyl)pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(COC3CCNCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H36F2N6O3/c1-39-14-13-36-17-24(20-7-8-25(30)26(31)15-20)27(18-36)33-29(38)34-28-16-21(19-40-23-9-11-32-12-10-23)35-37(28)22-5-3-2-4-6-22/h2-8,15-16,23-24,27,32H,9-14,17-19H2,1H3,(H2,33,34,38)/t24-,27+/m0/s1
InChIKeyJJOBTJLKIOYNHE-RPLLCQBOSA-N
MW554.64 g/mol
LogP3.65
Rot. Bonds10

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(piperidin-4-yloxymethyl)pyrazol-5-yl]urea (PubChem CID 118129133) has the molecular formula C29H36F2N6O3 and a molecular weight of 554.64 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-yloxymethyl)pyrazol-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-yloxymethyl)pyrazol-5-yl]urea
PubChem CID118129133
Molecular FormulaC29H36F2N6O3
Molecular Weight554.64 g/mol
Exact Mass554.28
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(piperidin-4-yloxymethyl)pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(COC3CCNCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H36F2N6O3/c1-39-14-13-36-17-24(20-7-8-25(30)26(31)15-20)27(18-36)33-29(38)34-28-16-21(19-40-23-9-11-32-12-10-23)35-37(28)22-5-3-2-4-6-22/h2-8,15-16,23-24,27,32H,9-14,17-19H2,1H3,(H2,33,34,38)/t24-,27+/m0/s1
InChIKeyJJOBTJLKIOYNHE-RPLLCQBOSA-N
XLogP3.65
TPSA92.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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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
4-[(3R,5S,6R)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9-trien-11-one
CID 137225025
US10640495, Example I-31
CID 135226209
US10640495, Example I-344
CID 135226370
1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 155516229
US10323022, Example 456
CID 71014576
US10323022, Example 450
CID 71014603
US10323022, Example 583
CID 71015431
US10323022, Example 291
CID 71015460
US10323022, Example 349
CID 71015481
US10323022, Example 116
CID 71015519
US10323022, Example 534
CID 71015552

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-yloxymethyl)pyrazol-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-yloxymethyl)pyrazol-5-yl]urea (CID 118129133) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(piperidin-4-yloxymethyl)pyrazol-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-yloxymethyl)pyrazol-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-yloxymethyl)pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cc(COC3CCNCC3)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-yloxymethyl)pyrazol-5-yl]urea?
The InChIKey is JJOBTJLKIOYNHE-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H36F2N6O3/c1-39-14-13-36-17-24(20-7-8-25(30)26(31)15-20)27(18-36)33-29(38)34-28-16-21(19-40-23-9-11-32-12-10-23)35-37(28)22-5-3-2-4-6-22/h2-8,15-16,23-24,27,32H,9-14,17-19H2,1H3,(H2,33,34,38)/t24-,27+/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-yloxymethyl)pyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(piperidin-4-yloxymethyl)pyrazol-5-yl]urea has a molecular weight of 554.64 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-yloxymethyl)pyrazol-5-yl]urea is sourced from PubChem (CID 118129133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).