N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide

C25H23F2N5O2 — CID 167075001

IUPACN-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
SMILESC=C(CN(C)C(=O)c1cc2c(F)cc(F)cc2[nH]1)N1CC(C(=O)Nc2ccccc2)CC1C#N
InChIInChI=1S/C25H23F2N5O2/c1-15(13-31(2)25(34)23-11-20-21(27)9-17(26)10-22(20)30-23)32-14-16(8-19(32)12-28)24(33)29-18-6-4-3-5-7-18/h3-7,9-11,16,19,30H,1,8,13-14H2,2H3,(H,29,33)
InChIKeyVEBQXVLOMFEBAS-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.88
Rot. Bonds6

About N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide

N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide (PubChem CID 167075001) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
PubChem CID167075001
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC NameN-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
SMILESC=C(CN(C)C(=O)c1cc2c(F)cc(F)cc2[nH]1)N1CC(C(=O)Nc2ccccc2)CC1C#N
InChIInChI=1S/C25H23F2N5O2/c1-15(13-31(2)25(34)23-11-20-21(27)9-17(26)10-22(20)30-23)32-14-16(8-19(32)12-28)24(33)29-18-6-4-3-5-7-18/h3-7,9-11,16,19,30H,1,8,13-14H2,2H3,(H,29,33)
InChIKeyVEBQXVLOMFEBAS-UHFFFAOYSA-N
XLogP3.88
TPSA92.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide (CID 167075001) is N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide is C=C(CN(C)C(=O)c1cc2c(F)cc(F)cc2[nH]1)N1CC(C(=O)Nc2ccccc2)CC1C#N.
What is the InChIKey of N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The InChIKey is VEBQXVLOMFEBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-15(13-31(2)25(34)23-11-20-21(27)9-17(26)10-22(20)30-23)32-14-16(8-19(32)12-28)24(33)29-18-6-4-3-5-7-18/h3-7,9-11,16,19,30H,1,8,13-14H2,2H3,(H,29,33).
What are the key properties of N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide?
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 167075001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).