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HJTHNRNOJFBWMU-UHFFFAOYSA-N

C31H33F2N7 — CID 158499846

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine
SMILESCc1cc(CN2CCC(F)(F)C2)cc(-c2ccc3c(c2)c(-c2nc4c(N5CCCCC5)cncc4[nH]2)nn3C)c1
InChIInChI=1S/C31H33F2N7/c1-20-12-21(18-39-11-8-31(32,33)19-39)14-23(13-20)22-6-7-26-24(15-22)28(37-38(26)2)30-35-25-16-34-17-27(29(25)36-30)40-9-4-3-5-10-40/h6-7,12-17H,3-5,8-11,18-19H2,1-2H3,(H,35,36)
InChIKeyHJTHNRNOJFBWMU-UHFFFAOYSA-N
MW541.65 g/mol
LogP6.32
Rot. Bonds5

About HJTHNRNOJFBWMU-UHFFFAOYSA-N

HJTHNRNOJFBWMU-UHFFFAOYSA-N (PubChem CID 158499846) has the molecular formula C31H33F2N7 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound NameHJTHNRNOJFBWMU-UHFFFAOYSA-N
PubChem CID158499846
Molecular FormulaC31H33F2N7
Molecular Weight541.65 g/mol
Exact Mass541.28
IUPAC Name2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine
SMILESCc1cc(CN2CCC(F)(F)C2)cc(-c2ccc3c(c2)c(-c2nc4c(N5CCCCC5)cncc4[nH]2)nn3C)c1
InChIInChI=1S/C31H33F2N7/c1-20-12-21(18-39-11-8-31(32,33)19-39)14-23(13-20)22-6-7-26-24(15-22)28(37-38(26)2)30-35-25-16-34-17-27(29(25)36-30)40-9-4-3-5-10-40/h6-7,12-17H,3-5,8-11,18-19H2,1-2H3,(H,35,36)
InChIKeyHJTHNRNOJFBWMU-UHFFFAOYSA-N
XLogP6.32
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of HJTHNRNOJFBWMU-UHFFFAOYSA-N?
The IUPAC name of HJTHNRNOJFBWMU-UHFFFAOYSA-N (CID 158499846) is 2-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-1-methylindazol-3-yl]-7-piperidin-1-yl-3H-imidazo[4,5-c]pyridine.
What is the SMILES notation for HJTHNRNOJFBWMU-UHFFFAOYSA-N?
The canonical SMILES for HJTHNRNOJFBWMU-UHFFFAOYSA-N is Cc1cc(CN2CCC(F)(F)C2)cc(-c2ccc3c(c2)c(-c2nc4c(N5CCCCC5)cncc4[nH]2)nn3C)c1.
What is the InChIKey of HJTHNRNOJFBWMU-UHFFFAOYSA-N?
The InChIKey is HJTHNRNOJFBWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N7/c1-20-12-21(18-39-11-8-31(32,33)19-39)14-23(13-20)22-6-7-26-24(15-22)28(37-38(26)2)30-35-25-16-34-17-27(29(25)36-30)40-9-4-3-5-10-40/h6-7,12-17H,3-5,8-11,18-19H2,1-2H3,(H,35,36).
What are the key properties of HJTHNRNOJFBWMU-UHFFFAOYSA-N?
HJTHNRNOJFBWMU-UHFFFAOYSA-N has a molecular weight of 541.65 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for HJTHNRNOJFBWMU-UHFFFAOYSA-N is sourced from PubChem (CID 158499846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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