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

C25H29F2N5O3 — CID 71041065

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylmethoxypyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(OCc3ccccc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H29F2N5O3/c1-31-23(13-24(30-31)35-16-17-6-4-3-5-7-17)29-25(33)28-22-15-32(10-11-34-2)14-19(22)18-8-9-20(26)21(27)12-18/h3-9,12-13,19,22H,10-11,14-16H2,1-2H3,(H2,28,29,33)/t19-,22+/m0/s1
InChIKeyDHQNSXDGWUHUTJ-SIKLNZKXSA-N
MW485.54 g/mol
LogP3.51
Rot. Bonds9

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylmethoxypyrazol-5-yl)urea (PubChem CID 71041065) has the molecular formula C25H29F2N5O3 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylmethoxypyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylmethoxypyrazol-5-yl)urea
PubChem CID71041065
Molecular FormulaC25H29F2N5O3
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylmethoxypyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(OCc3ccccc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H29F2N5O3/c1-31-23(13-24(30-31)35-16-17-6-4-3-5-7-17)29-25(33)28-22-15-32(10-11-34-2)14-19(22)18-8-9-20(26)21(27)12-18/h3-9,12-13,19,22H,10-11,14-16H2,1-2H3,(H2,28,29,33)/t19-,22+/m0/s1
InChIKeyDHQNSXDGWUHUTJ-SIKLNZKXSA-N
XLogP3.51
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.51
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-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylmethoxypyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylmethoxypyrazol-5-yl)urea (CID 71041065) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylmethoxypyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylmethoxypyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylmethoxypyrazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cc(OCc3ccccc3)nn2C)[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-methyl-3-phenylmethoxypyrazol-5-yl)urea?
The InChIKey is DHQNSXDGWUHUTJ-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H29F2N5O3/c1-31-23(13-24(30-31)35-16-17-6-4-3-5-7-17)29-25(33)28-22-15-32(10-11-34-2)14-19(22)18-8-9-20(26)21(27)12-18/h3-9,12-13,19,22H,10-11,14-16H2,1-2H3,(H2,28,29,33)/t19-,22+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylmethoxypyrazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylmethoxypyrazol-5-yl)urea has a molecular weight of 485.54 g/mol, XLogP of 3.51, 9 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-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylmethoxypyrazol-5-yl)urea is sourced from PubChem (CID 71041065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).