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

C29H33F2N7O2 — CID 71041001

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(CCOC)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C29H33F2N7O2/c1-4-22-27(20-15-32-36(2)16-20)35-38(21-8-6-5-7-9-21)28(22)34-29(39)33-26-18-37(12-13-40-3)17-23(26)19-10-11-24(30)25(31)14-19/h5-11,14-16,23,26H,4,12-13,17-18H2,1-3H3,(H2,33,34,39)/t23-,26+/m0/s1
InChIKeyGDZIGQAGGREXMW-JYFHCDHNSA-N
MW549.63 g/mol
LogP4.35
Rot. Bonds9

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 71041001) has the molecular formula C29H33F2N7O2 and a molecular weight of 549.63 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID71041001
Molecular FormulaC29H33F2N7O2
Molecular Weight549.63 g/mol
Exact Mass549.27
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(CCOC)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C29H33F2N7O2/c1-4-22-27(20-15-32-36(2)16-20)35-38(21-8-6-5-7-9-21)28(22)34-29(39)33-26-18-37(12-13-40-3)17-23(26)19-10-11-24(30)25(31)14-19/h5-11,14-16,23,26H,4,12-13,17-18H2,1-3H3,(H2,33,34,39)/t23-,26+/m0/s1
InChIKeyGDZIGQAGGREXMW-JYFHCDHNSA-N
XLogP4.35
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[4-ethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 71041001) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(1-methylpyrazol-4-yl)-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-[4-ethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is CCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(CCOC)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is GDZIGQAGGREXMW-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H33F2N7O2/c1-4-22-27(20-15-32-36(2)16-20)35-38(21-8-6-5-7-9-21)28(22)34-29(39)33-26-18-37(12-13-40-3)17-23(26)19-10-11-24(30)25(31)14-19/h5-11,14-16,23,26H,4,12-13,17-18H2,1-3H3,(H2,33,34,39)/t23-,26+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 549.63 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-[4-ethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).