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

C30H31F2N5O3 — CID 118128624

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3ccccc3OC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C30H31F2N5O3/c1-4-40-29-19(2)28(37(35-29)21-10-6-5-7-11-21)34-30(38)33-25-18-36(26-12-8-9-13-27(26)39-3)17-22(25)20-14-15-23(31)24(32)16-20/h5-16,22,25H,4,17-18H2,1-3H3,(H2,33,34,38)/t22-,25+/m0/s1
InChIKeyBSUWWLXRHWAULS-WIOPSUGQSA-N
MW547.61 g/mol
LogP5.66
Rot. Bonds8

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (PubChem CID 118128624) has the molecular formula C30H31F2N5O3 and a molecular weight of 547.61 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
PubChem CID118128624
Molecular FormulaC30H31F2N5O3
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3ccccc3OC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C30H31F2N5O3/c1-4-40-29-19(2)28(37(35-29)21-10-6-5-7-11-21)34-30(38)33-25-18-36(26-12-8-9-13-27(26)39-3)17-22(25)20-14-15-23(31)24(32)16-20/h5-16,22,25H,4,17-18H2,1-3H3,(H2,33,34,38)/t22-,25+/m0/s1
InChIKeyBSUWWLXRHWAULS-WIOPSUGQSA-N
XLogP5.66
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyphenyl)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-(2-methoxyphenyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (CID 118128624) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyphenyl)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-(2-methoxyphenyl)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-(2-methoxyphenyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3ccccc3OC)C[C@H]2c2ccc(F)c(F)c2)c1C.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The InChIKey is BSUWWLXRHWAULS-WIOPSUGQSA-N. The full InChI is InChI=1S/C30H31F2N5O3/c1-4-40-29-19(2)28(37(35-29)21-10-6-5-7-11-21)34-30(38)33-25-18-36(26-12-8-9-13-27(26)39-3)17-22(25)20-14-15-23(31)24(32)16-20/h5-16,22,25H,4,17-18H2,1-3H3,(H2,33,34,38)/t22-,25+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 547.61 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 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-methoxyphenyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 118128624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).