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

C26H31F2N5O4 — CID 71040982

IUPAC1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-ethoxy-4-(hydroxymethyl)-1-phenylpyrazol-5-yl]urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2cc(F)cc(F)c2)c1CO
InChIInChI=1S/C26H31F2N5O4/c1-3-37-25-22(16-34)24(33(31-25)20-7-5-4-6-8-20)30-26(35)29-23-15-32(9-10-36-2)14-21(23)17-11-18(27)13-19(28)12-17/h4-8,11-13,21,23,34H,3,9-10,14-16H2,1-2H3,(H2,29,30,35)/t21-,23+/m0/s1
InChIKeyOJYWGRKDVZJWQM-JTHBVZDNSA-N
MW515.56 g/mol
LogP3.28
Rot. Bonds10

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

1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-ethoxy-4-(hydroxymethyl)-1-phenylpyrazol-5-yl]urea (PubChem CID 71040982) has the molecular formula C26H31F2N5O4 and a molecular weight of 515.56 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-ethoxy-4-(hydroxymethyl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-ethoxy-4-(hydroxymethyl)-1-phenylpyrazol-5-yl]urea
PubChem CID71040982
Molecular FormulaC26H31F2N5O4
Molecular Weight515.56 g/mol
Exact Mass515.23
IUPAC Name1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-ethoxy-4-(hydroxymethyl)-1-phenylpyrazol-5-yl]urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2cc(F)cc(F)c2)c1CO
InChIInChI=1S/C26H31F2N5O4/c1-3-37-25-22(16-34)24(33(31-25)20-7-5-4-6-8-20)30-26(35)29-23-15-32(9-10-36-2)14-21(23)17-11-18(27)13-19(28)12-17/h4-8,11-13,21,23,34H,3,9-10,14-16H2,1-2H3,(H2,29,30,35)/t21-,23+/m0/s1
InChIKeyOJYWGRKDVZJWQM-JTHBVZDNSA-N
XLogP3.28
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-ethoxy-4-(hydroxymethyl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-ethoxy-4-(hydroxymethyl)-1-phenylpyrazol-5-yl]urea (CID 71040982) is 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-ethoxy-4-(hydroxymethyl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-ethoxy-4-(hydroxymethyl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-ethoxy-4-(hydroxymethyl)-1-phenylpyrazol-5-yl]urea is CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2cc(F)cc(F)c2)c1CO.
What is the InChIKey of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-ethoxy-4-(hydroxymethyl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is OJYWGRKDVZJWQM-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H31F2N5O4/c1-3-37-25-22(16-34)24(33(31-25)20-7-5-4-6-8-20)30-26(35)29-23-15-32(9-10-36-2)14-21(23)17-11-18(27)13-19(28)12-17/h4-8,11-13,21,23,34H,3,9-10,14-16H2,1-2H3,(H2,29,30,35)/t21-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-ethoxy-4-(hydroxymethyl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-ethoxy-4-(hydroxymethyl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 515.56 g/mol, XLogP of 3.28, 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-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-ethoxy-4-(hydroxymethyl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71040982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).