5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-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

C30H24F5N5O3 — CID 90149914

IUPAC5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-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(O)C2CC32)ccc1F
InChIInChI=1S/C30H24F5N5O3/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-37-25)14-3-4-21(33)20(9-14)30(36)43)38-23(41)12-40-27-24(26(39-40)29(34)35)18-11-19(18)28(27)42/h1-7,9-10,18-19,22,28-29,42H,8,11-12H2,(H2,36,43)(H,38,41)/t18?,19?,22-,28?/m0/s1
InChIKeyHQHXSYXZTWYAOT-VJHPIBRESA-N
MW597.54 g/mol
LogP4.65
Rot. Bonds9

About 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-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-(difluoromethyl)-5-hydroxy-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 90149914) has the molecular formula C30H24F5N5O3 and a molecular weight of 597.54 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-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-(difluoromethyl)-5-hydroxy-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 CID90149914
Molecular FormulaC30H24F5N5O3
Molecular Weight597.54 g/mol
Exact Mass597.18
IUPAC Name5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-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(O)C2CC32)ccc1F
InChIInChI=1S/C30H24F5N5O3/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-37-25)14-3-4-21(33)20(9-14)30(36)43)38-23(41)12-40-27-24(26(39-40)29(34)35)18-11-19(18)28(27)42/h1-7,9-10,18-19,22,28-29,42H,8,11-12H2,(H2,36,43)(H,38,41)/t18?,19?,22-,28?/m0/s1
InChIKeyHQHXSYXZTWYAOT-VJHPIBRESA-N
XLogP4.65
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.54
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-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-(difluoromethyl)-5-hydroxy-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 90149914) is 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-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-(difluoromethyl)-5-hydroxy-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-(difluoromethyl)-5-hydroxy-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(O)C2CC32)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-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 HQHXSYXZTWYAOT-VJHPIBRESA-N. The full InChI is InChI=1S/C30H24F5N5O3/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-37-25)14-3-4-21(33)20(9-14)30(36)43)38-23(41)12-40-27-24(26(39-40)29(34)35)18-11-19(18)28(27)42/h1-7,9-10,18-19,22,28-29,42H,8,11-12H2,(H2,36,43)(H,38,41)/t18?,19?,22-,28?/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-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-(difluoromethyl)-5-hydroxy-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 597.54 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-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 90149914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).