5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H23F3N6O2 — CID 71204456

IUPAC5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESN#Cc1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CC1C2
InChIInChI=1S/C30H23F3N6O2/c31-18-6-15(7-19(32)12-18)8-24(29-20(2-1-5-36-29)16-3-4-23(33)22(9-16)30(35)41)37-27(40)14-39-26-11-17-10-21(17)28(26)25(13-34)38-39/h1-7,9,12,17,21,24H,8,10-11,14H2,(H2,35,41)(H,37,40)/t17?,21?,24-/m0/s1
InChIKeyNIILOUOBYVSUPR-PZYUZEHPSA-N
MW556.55 g/mol
LogP4.09
Rot. Bonds8

About 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71204456) has the molecular formula C30H23F3N6O2 and a molecular weight of 556.55 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71204456
Molecular FormulaC30H23F3N6O2
Molecular Weight556.55 g/mol
Exact Mass556.18
IUPAC Name5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESN#Cc1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CC1C2
InChIInChI=1S/C30H23F3N6O2/c31-18-6-15(7-19(32)12-18)8-24(29-20(2-1-5-36-29)16-3-4-23(33)22(9-16)30(35)41)37-27(40)14-39-26-11-17-10-21(17)28(26)25(13-34)38-39/h1-7,9,12,17,21,24H,8,10-11,14H2,(H2,35,41)(H,37,40)/t17?,21?,24-/m0/s1
InChIKeyNIILOUOBYVSUPR-PZYUZEHPSA-N
XLogP4.09
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-2-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720562
4-(3-Fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
CID 118479199
(2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720558
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-4-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720560
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-3-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720561
(+)-5-(1-amino-1-(3-(1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamido)-4-fluorophenyl)-3-cyclopropylpropyl)picolinamide
CID 126665782
N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 155543688
7-(2,4-difluorophenyl)-N-(2-pyridin-4-ylpropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 67061070
3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 71533621
N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide
CID 130317436
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1-cyclopropylpyrazol-4-yl)quinoline-4-carboxamide
CID 148754579
US20230286943, Example 17
CID 162362401

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71204456) is 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is N#Cc1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CC1C2.
What is the InChIKey of 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is NIILOUOBYVSUPR-PZYUZEHPSA-N. The full InChI is InChI=1S/C30H23F3N6O2/c31-18-6-15(7-19(32)12-18)8-24(29-20(2-1-5-36-29)16-3-4-23(33)22(9-16)30(35)41)37-27(40)14-39-26-11-17-10-21(17)28(26)25(13-34)38-39/h1-7,9,12,17,21,24H,8,10-11,14H2,(H2,35,41)(H,37,40)/t17?,21?,24-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 556.55 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71204456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).