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

C34H35F2N7O3 — CID 71015493

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3cnn(Cc4ccc(OC)cc4)c3)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C34H35F2N7O3/c1-4-46-33-22(2)32(43(40-33)25-8-6-5-7-9-25)39-34(44)38-31-21-41(20-28(31)24-12-15-29(35)30(36)16-24)26-17-37-42(19-26)18-23-10-13-27(45-3)14-11-23/h5-17,19,28,31H,4,18,20-21H2,1-3H3,(H2,38,39,44)/t28-,31+/m0/s1
InChIKeyRWFYCWHHTLNQEP-QCENPCRXSA-N
MW627.70 g/mol
LogP5.91
Rot. Bonds10

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (PubChem CID 71015493) has the molecular formula C34H35F2N7O3 and a molecular weight of 627.70 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
PubChem CID71015493
Molecular FormulaC34H35F2N7O3
Molecular Weight627.70 g/mol
Exact Mass627.28
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3cnn(Cc4ccc(OC)cc4)c3)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C34H35F2N7O3/c1-4-46-33-22(2)32(43(40-33)25-8-6-5-7-9-25)39-34(44)38-31-21-41(20-28(31)24-12-15-29(35)30(36)16-24)26-17-37-42(19-26)18-23-10-13-27(45-3)14-11-23/h5-17,19,28,31H,4,18,20-21H2,1-3H3,(H2,38,39,44)/t28-,31+/m0/s1
InChIKeyRWFYCWHHTLNQEP-QCENPCRXSA-N
XLogP5.91
TPSA98.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (CID 71015493) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3cnn(Cc4ccc(OC)cc4)c3)C[C@H]2c2ccc(F)c(F)c2)c1C.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The InChIKey is RWFYCWHHTLNQEP-QCENPCRXSA-N. The full InChI is InChI=1S/C34H35F2N7O3/c1-4-46-33-22(2)32(43(40-33)25-8-6-5-7-9-25)39-34(44)38-31-21-41(20-28(31)24-12-15-29(35)30(36)16-24)26-17-37-42(19-26)18-23-10-13-27(45-3)14-11-23/h5-17,19,28,31H,4,18,20-21H2,1-3H3,(H2,38,39,44)/t28-,31+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 627.70 g/mol, XLogP of 5.91, 10 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-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 71015493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).