methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate

C29H32F2N8O3 — CID 130355197

IUPACmethyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate
SMILESCOC(=O)NCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H32F2N8O3/c1-18-26(20-14-33-37(2)15-20)36-39(21-7-5-4-6-8-21)27(18)35-28(40)34-25-17-38(12-11-32-29(41)42-3)16-22(25)19-9-10-23(30)24(31)13-19/h4-10,13-15,22,25H,11-12,16-17H2,1-3H3,(H,32,41)(H2,34,35,40)/t22-,25+/m0/s1
InChIKeyXTHHXCFYZOYNEF-WIOPSUGQSA-N
MW578.62 g/mol
LogP3.80
Rot. Bonds8

About methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate

methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 130355197) has the molecular formula C29H32F2N8O3 and a molecular weight of 578.62 g/mol. Its IUPAC name is methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate
PubChem CID130355197
Molecular FormulaC29H32F2N8O3
Molecular Weight578.62 g/mol
Exact Mass578.26
IUPAC Namemethyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate
SMILESCOC(=O)NCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H32F2N8O3/c1-18-26(20-14-33-37(2)15-20)36-39(21-7-5-4-6-8-21)27(18)35-28(40)34-25-17-38(12-11-32-29(41)42-3)16-22(25)19-9-10-23(30)24(31)13-19/h4-10,13-15,22,25H,11-12,16-17H2,1-3H3,(H,32,41)(H2,34,35,40)/t22-,25+/m0/s1
InChIKeyXTHHXCFYZOYNEF-WIOPSUGQSA-N
XLogP3.80
TPSA118.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate (CID 130355197) is methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate is COC(=O)NCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is XTHHXCFYZOYNEF-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H32F2N8O3/c1-18-26(20-14-33-37(2)15-20)36-39(21-7-5-4-6-8-21)27(18)35-28(40)34-25-17-38(12-11-32-29(41)42-3)16-22(25)19-9-10-23(30)24(31)13-19/h4-10,13-15,22,25H,11-12,16-17H2,1-3H3,(H,32,41)(H2,34,35,40)/t22-,25+/m0/s1.
What are the key properties of methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate?
methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 578.62 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 130355197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).