N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide

C18H22FN7O2 — CID 11703749

IUPACN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide
SMILESCC(C)(CNC(=O)c1ccc2n[nH]nc2c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C18H22FN7O2/c1-18(2,22-8-16(27)26-9-12(19)6-13(26)7-20)10-21-17(28)11-3-4-14-15(5-11)24-25-23-14/h3-5,12-13,22H,6,8-10H2,1-2H3,(H,21,28)(H,23,24,25)/t12-,13-/m0/s1
InChIKeyHIEQELYFCRWECN-STQMWFEESA-N
MW387.42 g/mol
LogP0.52
Rot. Bonds6

About N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide

N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide (PubChem CID 11703749) has the molecular formula C18H22FN7O2 and a molecular weight of 387.42 g/mol. Its IUPAC name is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide
PubChem CID11703749
Molecular FormulaC18H22FN7O2
Molecular Weight387.42 g/mol
Exact Mass387.18
IUPAC NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide
SMILESCC(C)(CNC(=O)c1ccc2n[nH]nc2c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C18H22FN7O2/c1-18(2,22-8-16(27)26-9-12(19)6-13(26)7-20)10-21-17(28)11-3-4-14-15(5-11)24-25-23-14/h3-5,12-13,22H,6,8-10H2,1-2H3,(H,21,28)(H,23,24,25)/t12-,13-/m0/s1
InChIKeyHIEQELYFCRWECN-STQMWFEESA-N
XLogP0.52
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide (CID 11703749) is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide is CC(C)(CNC(=O)c1ccc2n[nH]nc2c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is HIEQELYFCRWECN-STQMWFEESA-N. The full InChI is InChI=1S/C18H22FN7O2/c1-18(2,22-8-16(27)26-9-12(19)6-13(26)7-20)10-21-17(28)11-3-4-14-15(5-11)24-25-23-14/h3-5,12-13,22H,6,8-10H2,1-2H3,(H,21,28)(H,23,24,25)/t12-,13-/m0/s1.
What are the key properties of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide?
N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 387.42 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 11703749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).