sodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride

C27H25F3N5NaO — CID 160950510

IUPACsodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride
SMILESCC(C)(C)c1ccn(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(C(F)(F)F)c2)n1.[H-].[Na+]
InChIInChI=1S/C27H24F3N5O.Na.H/c1-26(2,3)23-12-14-35(33-23)18-10-11-19(20(15-18)27(28,29)30)25(36)34-16-17-7-6-13-31-24(17)32-21-8-4-5-9-22(21)34;;/h4-15H,16H2,1-3H3,(H,31,32);;/q;+1;-1
InChIKeySVRQPFXHNWFSIT-UHFFFAOYSA-N
MW515.52 g/mol
LogP3.60
Rot. Bonds2

About sodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride

sodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride (PubChem CID 160950510) has the molecular formula C27H25F3N5NaO and a molecular weight of 515.52 g/mol. Its IUPAC name is sodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride.

Molecular Properties

Compound Namesodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride
PubChem CID160950510
Molecular FormulaC27H25F3N5NaO
Molecular Weight515.52 g/mol
Exact Mass515.19
IUPAC Namesodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride
SMILESCC(C)(C)c1ccn(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(C(F)(F)F)c2)n1.[H-].[Na+]
InChIInChI=1S/C27H24F3N5O.Na.H/c1-26(2,3)23-12-14-35(33-23)18-10-11-19(20(15-18)27(28,29)30)25(36)34-16-17-7-6-13-31-24(17)32-21-8-4-5-9-22(21)34;;/h4-15H,16H2,1-3H3,(H,31,32);;/q;+1;-1
InChIKeySVRQPFXHNWFSIT-UHFFFAOYSA-N
XLogP3.60
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze sodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride?
The IUPAC name of sodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride (CID 160950510) is sodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride.
What is the SMILES notation for sodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride?
The canonical SMILES for sodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride is CC(C)(C)c1ccn(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(C(F)(F)F)c2)n1.[H-].[Na+].
What is the InChIKey of sodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride?
The InChIKey is SVRQPFXHNWFSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O.Na.H/c1-26(2,3)23-12-14-35(33-23)18-10-11-19(20(15-18)27(28,29)30)25(36)34-16-17-7-6-13-31-24(17)32-21-8-4-5-9-22(21)34;;/h4-15H,16H2,1-3H3,(H,31,32);;/q;+1;-1.
What are the key properties of sodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride?
sodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride has a molecular weight of 515.52 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[4-(3-tert-butylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone;hydride is sourced from PubChem (CID 160950510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).