N-[5-[3-[4-(5-fluorothiophen-2-yl)-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

C27H30FN7OS — CID 138961956

IUPACN-[5-[3-[4-(5-fluorothiophen-2-yl)-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
SMILESCC(C)CC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccc(F)s4)cccc3[nH]2)c1
InChIInChI=1S/C27H30FN7OS/c1-14(2)8-24(36)31-16-9-15(11-29-12-16)20-10-18-21(13-30-20)34-35-26(18)27-32-19-5-3-4-17(25(19)33-27)22-6-7-23(28)37-22/h3-7,9,11-12,14,18,20-21,26,30,34-35H,8,10,13H2,1-2H3,(H,31,36)(H,32,33)
InChIKeyPFEQDXZGUYMNPU-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.68
Rot. Bonds6

About N-[5-[3-[4-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-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 138961956) has the molecular formula C27H30FN7OS and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[5-[3-[4-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-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 CID138961956
Molecular FormulaC27H30FN7OS
Molecular Weight519.65 g/mol
Exact Mass519.22
IUPAC NameN-[5-[3-[4-(5-fluorothiophen-2-yl)-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
SMILESCC(C)CC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccc(F)s4)cccc3[nH]2)c1
InChIInChI=1S/C27H30FN7OS/c1-14(2)8-24(36)31-16-9-15(11-29-12-16)20-10-18-21(13-30-20)34-35-26(18)27-32-19-5-3-4-17(25(19)33-27)22-6-7-23(28)37-22/h3-7,9,11-12,14,18,20-21,26,30,34-35H,8,10,13H2,1-2H3,(H,31,36)(H,32,33)
InChIKeyPFEQDXZGUYMNPU-UHFFFAOYSA-N
XLogP4.68
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[5-[3-[4-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-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 138961956) is N-[5-[3-[4-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-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 CC(C)CC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccc(F)s4)cccc3[nH]2)c1.
What is the InChIKey of N-[5-[3-[4-(5-fluorothiophen-2-yl)-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 PFEQDXZGUYMNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7OS/c1-14(2)8-24(36)31-16-9-15(11-29-12-16)20-10-18-21(13-30-20)34-35-26(18)27-32-19-5-3-4-17(25(19)33-27)22-6-7-23(28)37-22/h3-7,9,11-12,14,18,20-21,26,30,34-35H,8,10,13H2,1-2H3,(H,31,36)(H,32,33).
What are the key properties of N-[5-[3-[4-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-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 519.65 g/mol, XLogP of 4.68, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(5-fluorothiophen-2-yl)-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 138961956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).