4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide

C20H31FN4O3 — CID 59009945

IUPAC4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCCC(CO)NC(=O)C12CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)(CC1)CC2
InChIInChI=1S/C20H31FN4O3/c1-2-15(13-26)24-18(28)19-3-6-20(7-4-19,8-5-19)23-11-17(27)25-12-14(21)9-16(25)10-22/h14-16,23,26H,2-9,11-13H2,1H3,(H,24,28)/t14-,15?,16-,19?,20?/m0/s1
InChIKeySKLGMHCFWAJLLY-GSBJPENWSA-N
MW394.49 g/mol
LogP1.02
Rot. Bonds7

About 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide

4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 59009945) has the molecular formula C20H31FN4O3 and a molecular weight of 394.49 g/mol. Its IUPAC name is 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID59009945
Molecular FormulaC20H31FN4O3
Molecular Weight394.49 g/mol
Exact Mass394.24
IUPAC Name4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCCC(CO)NC(=O)C12CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)(CC1)CC2
InChIInChI=1S/C20H31FN4O3/c1-2-15(13-26)24-18(28)19-3-6-20(7-4-19,8-5-19)23-11-17(27)25-12-14(21)9-16(25)10-22/h14-16,23,26H,2-9,11-13H2,1H3,(H,24,28)/t14-,15?,16-,19?,20?/m0/s1
InChIKeySKLGMHCFWAJLLY-GSBJPENWSA-N
XLogP1.02
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide (CID 59009945) is 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide is CCC(CO)NC(=O)C12CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)(CC1)CC2.
What is the InChIKey of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is SKLGMHCFWAJLLY-GSBJPENWSA-N. The full InChI is InChI=1S/C20H31FN4O3/c1-2-15(13-26)24-18(28)19-3-6-20(7-4-19,8-5-19)23-11-17(27)25-12-14(21)9-16(25)10-22/h14-16,23,26H,2-9,11-13H2,1H3,(H,24,28)/t14-,15?,16-,19?,20?/m0/s1.
What are the key properties of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 394.49 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 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]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 59009945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).