5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole

C30H26F2N6S — CID 145033382

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole
SMILESCc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cc(C)c(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)s1
InChIInChI=1S/C30H26F2N6S/c1-17-10-25-23(12-22(17)20-11-19(13-33-14-20)15-38-9-8-30(31,32)16-38)28(37-36-25)29-34-24-5-3-4-21(27(24)35-29)26-7-6-18(2)39-26/h3-7,10-14H,8-9,15-16H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyNYNPNVVIFSODOA-UHFFFAOYSA-N
MW540.64 g/mol
LogP7.35
Rot. Bonds5

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole (PubChem CID 145033382) has the molecular formula C30H26F2N6S and a molecular weight of 540.64 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole
PubChem CID145033382
Molecular FormulaC30H26F2N6S
Molecular Weight540.64 g/mol
Exact Mass540.19
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole
SMILESCc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cc(C)c(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)s1
InChIInChI=1S/C30H26F2N6S/c1-17-10-25-23(12-22(17)20-11-19(13-33-14-20)15-38-9-8-30(31,32)16-38)28(37-36-25)29-34-24-5-3-4-21(27(24)35-29)26-7-6-18(2)39-26/h3-7,10-14H,8-9,15-16H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyNYNPNVVIFSODOA-UHFFFAOYSA-N
XLogP7.35
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole with MolForge

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Related Compounds

Ag-24322
CID 135413565
1-((1H-pyrazol-4-yl)methyl)-4-methyl-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile
CID 91667931
N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
CID 136631124
4-benzo[b]thiophen-2-yl-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11656831
7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5-(3-methoxypropyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224679
5-(2-aminoethyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224684
7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224696
5-(3-aminopropyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224697
7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5-(2-(piperidin-4-yl)ethyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224698
5-(4-aminobutyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224701
7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5-isopropyl-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46226038
3-(2-amino-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propanamide
CID 46226048

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole (CID 145033382) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole is Cc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cc(C)c(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)s1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole?
The InChIKey is NYNPNVVIFSODOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6S/c1-17-10-25-23(12-22(17)20-11-19(13-33-14-20)15-38-9-8-30(31,32)16-38)28(37-36-25)29-34-24-5-3-4-21(27(24)35-29)26-7-6-18(2)39-26/h3-7,10-14H,8-9,15-16H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole has a molecular weight of 540.64 g/mol, XLogP of 7.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-indazole is sourced from PubChem (CID 145033382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).