N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

C30H34FN7O2 — CID 138962002

IUPACN-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)CC(C)C)c6)CC54)nc23)c1
InChIInChI=1S/C30H34FN7O2/c1-16(2)7-27(39)34-20-9-18(13-32-14-20)25-12-23-26(15-33-25)37-38-29(23)30-35-24-6-4-5-22(28(24)36-30)17-8-19(31)11-21(10-17)40-3/h4-6,8-11,13-14,16,23,25-26,29,33,37-38H,7,12,15H2,1-3H3,(H,34,39)(H,35,36)
InChIKeyUWPDRFIZMXNVSP-UHFFFAOYSA-N
MW543.65 g/mol
LogP4.63
Rot. Bonds7

About N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 138962002) has the molecular formula C30H34FN7O2 and a molecular weight of 543.65 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
PubChem CID138962002
Molecular FormulaC30H34FN7O2
Molecular Weight543.65 g/mol
Exact Mass543.28
IUPAC NameN-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)CC(C)C)c6)CC54)nc23)c1
InChIInChI=1S/C30H34FN7O2/c1-16(2)7-27(39)34-20-9-18(13-32-14-20)25-12-23-26(15-33-25)37-38-29(23)30-35-24-6-4-5-22(28(24)36-30)17-8-19(31)11-21(10-17)40-3/h4-6,8-11,13-14,16,23,25-26,29,33,37-38H,7,12,15H2,1-3H3,(H,34,39)(H,35,36)
InChIKeyUWPDRFIZMXNVSP-UHFFFAOYSA-N
XLogP4.63
TPSA115.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
The IUPAC name of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 138962002) is N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is COc1cc(F)cc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)CC(C)C)c6)CC54)nc23)c1.
What is the InChIKey of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
The InChIKey is UWPDRFIZMXNVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O2/c1-16(2)7-27(39)34-20-9-18(13-32-14-20)25-12-23-26(15-33-25)37-38-29(23)30-35-24-6-4-5-22(28(24)36-30)17-8-19(31)11-21(10-17)40-3/h4-6,8-11,13-14,16,23,25-26,29,33,37-38H,7,12,15H2,1-3H3,(H,34,39)(H,35,36).
What are the key properties of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 543.65 g/mol, XLogP of 4.63, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 138962002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).