3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide

C18H24FN5O3 — CID 46890914

IUPAC3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)nc1
InChIInChI=1S/C18H24FN5O3/c1-18(2,7-16(25)23-15-5-4-14(27-3)9-21-15)22-10-17(26)24-11-12(19)6-13(24)8-20/h4-5,9,12-13,22H,6-7,10-11H2,1-3H3,(H,21,23,25)/t12-,13-/m0/s1
InChIKeySNWIPCLNWCCNCJ-STQMWFEESA-N
MW377.42 g/mol
LogP1.25
Rot. Bonds7

About 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide

3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide (PubChem CID 46890914) has the molecular formula C18H24FN5O3 and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide.

Molecular Properties

Compound Name3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide
PubChem CID46890914
Molecular FormulaC18H24FN5O3
Molecular Weight377.42 g/mol
Exact Mass377.19
IUPAC Name3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)nc1
InChIInChI=1S/C18H24FN5O3/c1-18(2,7-16(25)23-15-5-4-14(27-3)9-21-15)22-10-17(26)24-11-12(19)6-13(24)8-20/h4-5,9,12-13,22H,6-7,10-11H2,1-3H3,(H,21,23,25)/t12-,13-/m0/s1
InChIKeySNWIPCLNWCCNCJ-STQMWFEESA-N
XLogP1.25
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide?
The IUPAC name of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide (CID 46890914) is 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide.
What is the SMILES notation for 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide?
The canonical SMILES for 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide is COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)nc1.
What is the InChIKey of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide?
The InChIKey is SNWIPCLNWCCNCJ-STQMWFEESA-N. The full InChI is InChI=1S/C18H24FN5O3/c1-18(2,7-16(25)23-15-5-4-14(27-3)9-21-15)22-10-17(26)24-11-12(19)6-13(24)8-20/h4-5,9,12-13,22H,6-7,10-11H2,1-3H3,(H,21,23,25)/t12-,13-/m0/s1.
What are the key properties of 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide?
3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide has a molecular weight of 377.42 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methoxy-2-pyridinyl)-3-methylbutanamide is sourced from PubChem (CID 46890914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).