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

C18H25FN4O2 — CID 89165749

IUPAC4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-prop-2-enylcyclohex-3-ene-1-carboxamide
SMILESC=CCNC(=O)C1(C)CC=C(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC1
InChIInChI=1S/C18H25FN4O2/c1-3-8-21-17(25)18(2)6-4-14(5-7-18)22-11-16(24)23-12-13(19)9-15(23)10-20/h3-4,13,15,22H,1,5-9,11-12H2,2H3,(H,21,25)/t13-,15-,18?/m0/s1
InChIKeyWMDZSBOLVKHBFS-SUAWAIIZSA-N
MW348.42 g/mol
LogP1.41
Rot. Bonds6

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

4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-prop-2-enylcyclohex-3-ene-1-carboxamide (PubChem CID 89165749) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-prop-2-enylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-prop-2-enylcyclohex-3-ene-1-carboxamide
PubChem CID89165749
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-prop-2-enylcyclohex-3-ene-1-carboxamide
SMILESC=CCNC(=O)C1(C)CC=C(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC1
InChIInChI=1S/C18H25FN4O2/c1-3-8-21-17(25)18(2)6-4-14(5-7-18)22-11-16(24)23-12-13(19)9-15(23)10-20/h3-4,13,15,22H,1,5-9,11-12H2,2H3,(H,21,25)/t13-,15-,18?/m0/s1
InChIKeyWMDZSBOLVKHBFS-SUAWAIIZSA-N
XLogP1.41
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-prop-2-enylcyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-prop-2-enylcyclohex-3-ene-1-carboxamide (CID 89165749) is 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-prop-2-enylcyclohex-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-prop-2-enylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-prop-2-enylcyclohex-3-ene-1-carboxamide is C=CCNC(=O)C1(C)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-prop-2-enylcyclohex-3-ene-1-carboxamide?
The InChIKey is WMDZSBOLVKHBFS-SUAWAIIZSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-3-8-21-17(25)18(2)6-4-14(5-7-18)22-11-16(24)23-12-13(19)9-15(23)10-20/h3-4,13,15,22H,1,5-9,11-12H2,2H3,(H,21,25)/t13-,15-,18?/m0/s1.
What are the key properties of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-prop-2-enylcyclohex-3-ene-1-carboxamide?
4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-prop-2-enylcyclohex-3-ene-1-carboxamide has a molecular weight of 348.42 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-prop-2-enylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 89165749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).