4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide

C21H26FN5O2 — CID 70990886

IUPAC4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
SMILESCC1(C(=O)NCc2cccnc2)CC=C(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC1
InChIInChI=1S/C21H26FN5O2/c1-21(20(29)26-12-15-3-2-8-24-11-15)6-4-17(5-7-21)25-13-19(28)27-14-16(22)9-18(27)10-23/h2-4,8,11,16,18,25H,5-7,9,12-14H2,1H3,(H,26,29)/t16-,18-,21?/m0/s1
InChIKeyATRYHKPBZBPIIA-UDWUOZNQSA-N
MW399.47 g/mol
LogP1.82
Rot. Bonds6

About 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide

4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 70990886) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
PubChem CID70990886
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
SMILESCC1(C(=O)NCc2cccnc2)CC=C(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC1
InChIInChI=1S/C21H26FN5O2/c1-21(20(29)26-12-15-3-2-8-24-11-15)6-4-17(5-7-21)25-13-19(28)27-14-16(22)9-18(27)10-23/h2-4,8,11,16,18,25H,5-7,9,12-14H2,1H3,(H,26,29)/t16-,18-,21?/m0/s1
InChIKeyATRYHKPBZBPIIA-UDWUOZNQSA-N
XLogP1.82
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide (CID 70990886) is 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide is CC1(C(=O)NCc2cccnc2)CC=C(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC1.
What is the InChIKey of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is ATRYHKPBZBPIIA-UDWUOZNQSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-21(20(29)26-12-15-3-2-8-24-11-15)6-4-17(5-7-21)25-13-19(28)27-14-16(22)9-18(27)10-23/h2-4,8,11,16,18,25H,5-7,9,12-14H2,1H3,(H,26,29)/t16-,18-,21?/m0/s1.
What are the key properties of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 70990886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).