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

C30H35F2N7O3 — CID 71041120

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(CCOC)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C30H35F2N7O3/c1-20-28(22-16-33-38(17-22)12-14-42-3)36-39(23-7-5-4-6-8-23)29(20)35-30(40)34-27-19-37(11-13-41-2)18-24(27)21-9-10-25(31)26(32)15-21/h4-10,15-17,24,27H,11-14,18-19H2,1-3H3,(H2,34,35,40)/t24-,27+/m0/s1
InChIKeyQJVPDJOAWQZTQQ-RPLLCQBOSA-N
MW579.65 g/mol
LogP4.20
Rot. Bonds11

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 71041120) has the molecular formula C30H35F2N7O3 and a molecular weight of 579.65 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID71041120
Molecular FormulaC30H35F2N7O3
Molecular Weight579.65 g/mol
Exact Mass579.28
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(CCOC)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C30H35F2N7O3/c1-20-28(22-16-33-38(17-22)12-14-42-3)36-39(23-7-5-4-6-8-23)29(20)35-30(40)34-27-19-37(11-13-41-2)18-24(27)21-9-10-25(31)26(32)15-21/h4-10,15-17,24,27H,11-14,18-19H2,1-3H3,(H2,34,35,40)/t24-,27+/m0/s1
InChIKeyQJVPDJOAWQZTQQ-RPLLCQBOSA-N
XLogP4.20
TPSA98.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N,N-bis(5-pyrazoyl)urea derivative 1
CID 90168931
1-[3-[[2-Fluoranyl-4-(1-Methylpyrazol-4-Yl)phenyl]amino]-1-[(3~{s})-Oxolan-3-Yl]-6,7-Dihydro-4~{h}-Pyrazolo[4,3-C]pyridin-5-Yl]ethanone
CID 121372887
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
Pyrrolidinyl urea derivative 13
CID 71471488
Pyrrolidinyl urea derivative 11
CID 118128775
1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 155535266
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 71041120) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(CCOC)c3)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-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is QJVPDJOAWQZTQQ-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H35F2N7O3/c1-20-28(22-16-33-38(17-22)12-14-42-3)36-39(23-7-5-4-6-8-23)29(20)35-30(40)34-27-19-37(11-13-41-2)18-24(27)21-9-10-25(31)26(32)15-21/h4-10,15-17,24,27H,11-14,18-19H2,1-3H3,(H2,34,35,40)/t24-,27+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 579.65 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).