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

C31H41F2N7O3 — CID 71041557

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCN3CCN(C)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C31H41F2N7O3/c1-22-29(40(24-7-5-4-6-8-24)36-30(22)43-18-16-38-13-11-37(2)12-14-38)35-31(41)34-28-21-39(15-17-42-3)20-25(28)23-9-10-26(32)27(33)19-23/h4-10,19,25,28H,11-18,20-21H2,1-3H3,(H2,34,35,41)/t25-,28+/m0/s1
InChIKeyIHAFYRDEOZBVBX-LBNVMWSVSA-N
MW597.71 g/mol
LogP3.32
Rot. Bonds11

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea (PubChem CID 71041557) has the molecular formula C31H41F2N7O3 and a molecular weight of 597.71 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea
PubChem CID71041557
Molecular FormulaC31H41F2N7O3
Molecular Weight597.71 g/mol
Exact Mass597.32
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCN3CCN(C)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C31H41F2N7O3/c1-22-29(40(24-7-5-4-6-8-24)36-30(22)43-18-16-38-13-11-37(2)12-14-38)35-31(41)34-28-21-39(15-17-42-3)20-25(28)23-9-10-26(32)27(33)19-23/h4-10,19,25,28H,11-18,20-21H2,1-3H3,(H2,34,35,41)/t25-,28+/m0/s1
InChIKeyIHAFYRDEOZBVBX-LBNVMWSVSA-N
XLogP3.32
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea (CID 71041557) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-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-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCN3CCN(C)CC3)nn2-c2ccccc2)[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-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea?
The InChIKey is IHAFYRDEOZBVBX-LBNVMWSVSA-N. The full InChI is InChI=1S/C31H41F2N7O3/c1-22-29(40(24-7-5-4-6-8-24)36-30(22)43-18-16-38-13-11-37(2)12-14-38)35-31(41)34-28-21-39(15-17-42-3)20-25(28)23-9-10-26(32)27(33)19-23/h4-10,19,25,28H,11-18,20-21H2,1-3H3,(H2,34,35,41)/t25-,28+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea has a molecular weight of 597.71 g/mol, XLogP of 3.32, 11 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-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).