5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C31H28F3N5O3 — CID 71185404

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(CO)c3c2C2CCC3C2)ccc1F
InChIInChI=1S/C31H28F3N5O3/c32-20-8-16(9-21(33)13-20)10-25(29-22(2-1-7-36-29)17-5-6-24(34)23(12-17)31(35)42)37-27(41)14-39-30-19-4-3-18(11-19)28(30)26(15-40)38-39/h1-2,5-9,12-13,18-19,25,40H,3-4,10-11,14-15H2,(H2,35,42)(H,37,41)/t18?,19?,25-/m0/s1
InChIKeyXROQEGDBGLOMDH-BRVOVERQSA-N
MW575.59 g/mol
LogP4.42
Rot. Bonds9

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71185404) has the molecular formula C31H28F3N5O3 and a molecular weight of 575.59 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71185404
Molecular FormulaC31H28F3N5O3
Molecular Weight575.59 g/mol
Exact Mass575.21
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(CO)c3c2C2CCC3C2)ccc1F
InChIInChI=1S/C31H28F3N5O3/c32-20-8-16(9-21(33)13-20)10-25(29-22(2-1-7-36-29)17-5-6-24(34)23(12-17)31(35)42)37-27(41)14-39-30-19-4-3-18(11-19)28(30)26(15-40)38-39/h1-2,5-9,12-13,18-19,25,40H,3-4,10-11,14-15H2,(H2,35,42)(H,37,41)/t18?,19?,25-/m0/s1
InChIKeyXROQEGDBGLOMDH-BRVOVERQSA-N
XLogP4.42
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.59
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71185404) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(CO)c3c2C2CCC3C2)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is XROQEGDBGLOMDH-BRVOVERQSA-N. The full InChI is InChI=1S/C31H28F3N5O3/c32-20-8-16(9-21(33)13-20)10-25(29-22(2-1-7-36-29)17-5-6-24(34)23(12-17)31(35)42)37-27(41)14-39-30-19-4-3-18(11-19)28(30)26(15-40)38-39/h1-2,5-9,12-13,18-19,25,40H,3-4,10-11,14-15H2,(H2,35,42)(H,37,41)/t18?,19?,25-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 575.59 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(hydroxymethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71185404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).