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DKHDEXRHARXLGP-UHFFFAOYSA-N

C25H26F3N7O — CID 147377412

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

IUPAC[3-(dimethylamino)pyrrolidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2n[nH]c3ccc4nc(-c5cn[nH]c5C(F)(F)F)c5c(c4c23)CCCC5)C1
InChIInChI=1S/C25H26F3N7O/c1-34(2)13-9-10-35(12-13)24(36)22-20-18(31-32-22)8-7-17-19(20)14-5-3-4-6-15(14)21(30-17)16-11-29-33-23(16)25(26,27)28/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyDKHDEXRHARXLGP-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.17
Rot. Bonds3

About DKHDEXRHARXLGP-UHFFFAOYSA-N

DKHDEXRHARXLGP-UHFFFAOYSA-N (PubChem CID 147377412) has the molecular formula C25H26F3N7O and a molecular weight of 497.53 g/mol. Its IUPAC name is [3-(dimethylamino)pyrrolidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone.

Molecular Properties

Compound NameDKHDEXRHARXLGP-UHFFFAOYSA-N
PubChem CID147377412
Molecular FormulaC25H26F3N7O
Molecular Weight497.53 g/mol
Exact Mass497.22
IUPAC Name[3-(dimethylamino)pyrrolidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2n[nH]c3ccc4nc(-c5cn[nH]c5C(F)(F)F)c5c(c4c23)CCCC5)C1
InChIInChI=1S/C25H26F3N7O/c1-34(2)13-9-10-35(12-13)24(36)22-20-18(31-32-22)8-7-17-19(20)14-5-3-4-6-15(14)21(30-17)16-11-29-33-23(16)25(26,27)28/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyDKHDEXRHARXLGP-UHFFFAOYSA-N
XLogP4.17
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of DKHDEXRHARXLGP-UHFFFAOYSA-N?
The IUPAC name of DKHDEXRHARXLGP-UHFFFAOYSA-N (CID 147377412) is [3-(dimethylamino)pyrrolidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone.
What is the SMILES notation for DKHDEXRHARXLGP-UHFFFAOYSA-N?
The canonical SMILES for DKHDEXRHARXLGP-UHFFFAOYSA-N is CN(C)C1CCN(C(=O)c2n[nH]c3ccc4nc(-c5cn[nH]c5C(F)(F)F)c5c(c4c23)CCCC5)C1.
What is the InChIKey of DKHDEXRHARXLGP-UHFFFAOYSA-N?
The InChIKey is DKHDEXRHARXLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O/c1-34(2)13-9-10-35(12-13)24(36)22-20-18(31-32-22)8-7-17-19(20)14-5-3-4-6-15(14)21(30-17)16-11-29-33-23(16)25(26,27)28/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of DKHDEXRHARXLGP-UHFFFAOYSA-N?
DKHDEXRHARXLGP-UHFFFAOYSA-N has a molecular weight of 497.53 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for DKHDEXRHARXLGP-UHFFFAOYSA-N is sourced from PubChem (CID 147377412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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