2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C25H27FN4O2 — CID 70322720

IUPAC2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC1c2ccc(C(N)=O)cc2CCc2ccc(F)cc21
InChIInChI=1S/C25H27FN4O2/c26-19-7-5-16-3-4-17-12-18(25(28)32)6-8-21(17)22(23(16)13-19)9-10-29-15-24(31)30-11-1-2-20(30)14-27/h5-8,12-13,20,22,29H,1-4,9-11,15H2,(H2,28,32)/t20-,22?/m0/s1
InChIKeyFKTDAYWMTVBSAK-AIBWNMTMSA-N
MW434.52 g/mol
LogP2.65
Rot. Bonds6

About 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70322720) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

Compound Name2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID70322720
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC1c2ccc(C(N)=O)cc2CCc2ccc(F)cc21
InChIInChI=1S/C25H27FN4O2/c26-19-7-5-16-3-4-17-12-18(25(28)32)6-8-21(17)22(23(16)13-19)9-10-29-15-24(31)30-11-1-2-20(30)14-27/h5-8,12-13,20,22,29H,1-4,9-11,15H2,(H2,28,32)/t20-,22?/m0/s1
InChIKeyFKTDAYWMTVBSAK-AIBWNMTMSA-N
XLogP2.65
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The IUPAC name of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70322720) is 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.
What is the SMILES notation for 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The canonical SMILES for 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is N#C[C@@H]1CCCN1C(=O)CNCCC1c2ccc(C(N)=O)cc2CCc2ccc(F)cc21.
What is the InChIKey of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is FKTDAYWMTVBSAK-AIBWNMTMSA-N. The full InChI is InChI=1S/C25H27FN4O2/c26-19-7-5-16-3-4-17-12-18(25(28)32)6-8-21(17)22(23(16)13-19)9-10-29-15-24(31)30-11-1-2-20(30)14-27/h5-8,12-13,20,22,29H,1-4,9-11,15H2,(H2,28,32)/t20-,22?/m0/s1.
What are the key properties of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 70322720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).