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]cyclobutanecarboxamide

C27H28FN7OS — CID 138961958

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]cyclobutanecarboxamide
SMILESO=C(Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccc(F)s4)cccc3[nH]2)c1)C1CCC1
InChIInChI=1S/C27H28FN7OS/c28-23-8-7-22(37-23)17-5-2-6-19-24(17)33-26(32-19)25-18-10-20(30-13-21(18)34-35-25)15-9-16(12-29-11-15)31-27(36)14-3-1-4-14/h2,5-9,11-12,14,18,20-21,25,30,34-35H,1,3-4,10,13H2,(H,31,36)(H,32,33)
InChIKeyAZJBFANKMPLPIV-UHFFFAOYSA-N
MW517.63 g/mol
LogP4.43
Rot. Bonds5

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]cyclobutanecarboxamide

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]cyclobutanecarboxamide (PubChem CID 138961958) has the molecular formula C27H28FN7OS and a molecular weight of 517.63 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]cyclobutanecarboxamide.

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]cyclobutanecarboxamide
PubChem CID138961958
Molecular FormulaC27H28FN7OS
Molecular Weight517.63 g/mol
Exact Mass517.21
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]cyclobutanecarboxamide
SMILESO=C(Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccc(F)s4)cccc3[nH]2)c1)C1CCC1
InChIInChI=1S/C27H28FN7OS/c28-23-8-7-22(37-23)17-5-2-6-19-24(17)33-26(32-19)25-18-10-20(30-13-21(18)34-35-25)15-9-16(12-29-11-15)31-27(36)14-3-1-4-14/h2,5-9,11-12,14,18,20-21,25,30,34-35H,1,3-4,10,13H2,(H,31,36)(H,32,33)
InChIKeyAZJBFANKMPLPIV-UHFFFAOYSA-N
XLogP4.43
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.43
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]cyclobutanecarboxamide 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]cyclobutanecarboxamide?
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]cyclobutanecarboxamide (CID 138961958) 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]cyclobutanecarboxamide.
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]cyclobutanecarboxamide?
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]cyclobutanecarboxamide is O=C(Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccc(F)s4)cccc3[nH]2)c1)C1CCC1.
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]cyclobutanecarboxamide?
The InChIKey is AZJBFANKMPLPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7OS/c28-23-8-7-22(37-23)17-5-2-6-19-24(17)33-26(32-19)25-18-10-20(30-13-21(18)34-35-25)15-9-16(12-29-11-15)31-27(36)14-3-1-4-14/h2,5-9,11-12,14,18,20-21,25,30,34-35H,1,3-4,10,13H2,(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]cyclobutanecarboxamide?
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]cyclobutanecarboxamide has a molecular weight of 517.63 g/mol, XLogP of 4.43, 5 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]cyclobutanecarboxamide is sourced from PubChem (CID 138961958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).