5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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

C30H24F5N5O2 — CID 71204678

IUPAC5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C[C@H]2C[C@@H]32)ccc1F
InChIInChI=1S/C30H24F5N5O2/c31-17-6-14(7-18(32)12-17)8-23(27-19(2-1-5-37-27)15-3-4-22(33)21(9-15)30(36)42)38-25(41)13-40-24-11-16-10-20(16)26(24)28(39-40)29(34)35/h1-7,9,12,16,20,23,29H,8,10-11,13H2,(H2,36,42)(H,38,41)/t16-,20-,23+/m1/s1
InChIKeyALXCSNLSYGPCFI-LQNXUBFPSA-N
MW581.55 g/mol
LogP5.16
Rot. Bonds9

About 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-[(2R,4R)-9-(difluoromethyl)-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 71204678) has the molecular formula C30H24F5N5O2 and a molecular weight of 581.55 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-[(2R,4R)-9-(difluoromethyl)-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 CID71204678
Molecular FormulaC30H24F5N5O2
Molecular Weight581.55 g/mol
Exact Mass581.19
IUPAC Name5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C[C@H]2C[C@@H]32)ccc1F
InChIInChI=1S/C30H24F5N5O2/c31-17-6-14(7-18(32)12-17)8-23(27-19(2-1-5-37-27)15-3-4-22(33)21(9-15)30(36)42)38-25(41)13-40-24-11-16-10-20(16)26(24)28(39-40)29(34)35/h1-7,9,12,16,20,23,29H,8,10-11,13H2,(H2,36,42)(H,38,41)/t16-,20-,23+/m1/s1
InChIKeyALXCSNLSYGPCFI-LQNXUBFPSA-N
XLogP5.16
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-[(2R,4R)-9-(difluoromethyl)-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 71204678) is 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-[(2R,4R)-9-(difluoromethyl)-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-[(2R,4R)-9-(difluoromethyl)-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 NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C[C@H]2C[C@@H]32)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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 ALXCSNLSYGPCFI-LQNXUBFPSA-N. The full InChI is InChI=1S/C30H24F5N5O2/c31-17-6-14(7-18(32)12-17)8-23(27-19(2-1-5-37-27)15-3-4-22(33)21(9-15)30(36)42)38-25(41)13-40-24-11-16-10-20(16)26(24)28(39-40)29(34)35/h1-7,9,12,16,20,23,29H,8,10-11,13H2,(H2,36,42)(H,38,41)/t16-,20-,23+/m1/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-[(2R,4R)-9-(difluoromethyl)-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 581.55 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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 71204678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).