3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol

C31H24F3N5O — CID 137310693

IUPAC3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1
InChIInChI=1S/C31H24F3N5O/c32-22-9-20(10-23(40)12-22)24-2-1-3-27-25(24)13-29(36-27)30-26-11-19(4-5-28(26)37-38-30)21-8-18(14-35-15-21)16-39-7-6-31(33,34)17-39/h1-5,8-15,36,40H,6-7,16-17H2,(H,37,38)
InChIKeyYBKPWSMOHBAHHB-UHFFFAOYSA-N
MW539.56 g/mol
LogP7.13
Rot. Bonds5

About 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol

3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol (PubChem CID 137310693) has the molecular formula C31H24F3N5O and a molecular weight of 539.56 g/mol. Its IUPAC name is 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol
PubChem CID137310693
Molecular FormulaC31H24F3N5O
Molecular Weight539.56 g/mol
Exact Mass539.19
IUPAC Name3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1
InChIInChI=1S/C31H24F3N5O/c32-22-9-20(10-23(40)12-22)24-2-1-3-27-25(24)13-29(36-27)30-26-11-19(4-5-28(26)37-38-30)21-8-18(14-35-15-21)16-39-7-6-31(33,34)17-39/h1-5,8-15,36,40H,6-7,16-17H2,(H,37,38)
InChIKeyYBKPWSMOHBAHHB-UHFFFAOYSA-N
XLogP7.13
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol
CID 137115754
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine
CID 145252679
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridine
CID 137114350
3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol
CID 137116962
3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137115531
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridine
CID 137113856
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine
CID 137087719
3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol
CID 137114051
3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole
CID 145252541
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 137087011
5-[3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-ol
CID 137308448
N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137313141

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol (CID 137310693) is 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol is Oc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1.
What is the InChIKey of 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol?
The InChIKey is YBKPWSMOHBAHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N5O/c32-22-9-20(10-23(40)12-22)24-2-1-3-27-25(24)13-29(36-27)30-26-11-19(4-5-28(26)37-38-30)21-8-18(14-35-15-21)16-39-7-6-31(33,34)17-39/h1-5,8-15,36,40H,6-7,16-17H2,(H,37,38).
What are the key properties of 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol?
3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol has a molecular weight of 539.56 g/mol, XLogP of 7.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol is sourced from PubChem (CID 137310693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).