CID 70340213

C23H18F5N7Na — CID 70340213

IUPAC—
SMILESFC(F)(F)c1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(n1)C(F)(F)CCC2.[Na]
InChIInChI=1S/C23H18F5N7.Na/c24-22(25)11-3-6-17-18(22)30-21(23(26,27)28)31-19(17)29-12-13-7-9-14(10-8-13)15-4-1-2-5-16(15)20-32-34-35-33-20;/h1-2,4-5,7-10H,3,6,11-12H2,(H,29,30,31)(H,32,33,34,35);
InChIKeyKRMIMYCRYFVEEQ-UHFFFAOYSA-N
MW510.43 g/mol
LogP5.00
Rot. Bonds5

About CID 70340213

CID 70340213 (PubChem CID 70340213) has the molecular formula C23H18F5N7Na and a molecular weight of 510.43 g/mol.

Molecular Properties

Compound NameCID 70340213
PubChem CID70340213
Molecular FormulaC23H18F5N7Na
Molecular Weight510.43 g/mol
Exact Mass510.14
IUPAC Name—
SMILESFC(F)(F)c1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(n1)C(F)(F)CCC2.[Na]
InChIInChI=1S/C23H18F5N7.Na/c24-22(25)11-3-6-17-18(22)30-21(23(26,27)28)31-19(17)29-12-13-7-9-14(10-8-13)15-4-1-2-5-16(15)20-32-34-35-33-20;/h1-2,4-5,7-10H,3,6,11-12H2,(H,29,30,31)(H,32,33,34,35);
InChIKeyKRMIMYCRYFVEEQ-UHFFFAOYSA-N
XLogP5.00
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine
CID 19744182
CID 67885779
CID 67885779
N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-amine
CID 19787149
6-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 19779318
CID 67751380
CID 67751380
5-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 19009708
methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate
CID 54557698
2-chloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
CID 19742796
N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 162576723
2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydroquinoline;hydrochloride
CID 141100265
ethyl 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658053
[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidin-5-yl]methanol
CID 15657933

Frequently Asked Questions

What is the IUPAC name of CID 70340213?
The IUPAC name of CID 70340213 (CID 70340213) is not available.
What is the SMILES notation for CID 70340213?
The canonical SMILES for CID 70340213 is FC(F)(F)c1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(n1)C(F)(F)CCC2.[Na].
What is the InChIKey of CID 70340213?
The InChIKey is KRMIMYCRYFVEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N7.Na/c24-22(25)11-3-6-17-18(22)30-21(23(26,27)28)31-19(17)29-12-13-7-9-14(10-8-13)15-4-1-2-5-16(15)20-32-34-35-33-20;/h1-2,4-5,7-10H,3,6,11-12H2,(H,29,30,31)(H,32,33,34,35);.
What are the key properties of CID 70340213?
CID 70340213 has a molecular weight of 510.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70340213 is sourced from PubChem (CID 70340213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).