CID 89380013

C25H24BF3N6 — CID 89380013

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCCN(Cc4ccc(C(F)(F)F)cc4)C3)nc12
InChIInChI=1S/C25H24BF3N6/c26-21-14-32-35-23(31-13-18-3-1-9-30-12-18)11-22(33-24(21)35)19-4-2-10-34(16-19)15-17-5-7-20(8-6-17)25(27,28)29/h1,3,5-9,11-12,14,19,31H,2,4,10,13,15-16H2
InChIKeyLXHOKCBBXZVDRW-UHFFFAOYSA-N
MW476.32 g/mol
LogP3.93
Rot. Bonds6

About CID 89380013

CID 89380013 (PubChem CID 89380013) has the molecular formula C25H24BF3N6 and a molecular weight of 476.32 g/mol.

Molecular Properties

Compound NameCID 89380013
PubChem CID89380013
Molecular FormulaC25H24BF3N6
Molecular Weight476.32 g/mol
Exact Mass476.21
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCCN(Cc4ccc(C(F)(F)F)cc4)C3)nc12
InChIInChI=1S/C25H24BF3N6/c26-21-14-32-35-23(31-13-18-3-1-9-30-12-18)11-22(33-24(21)35)19-4-2-10-34(16-19)15-17-5-7-20(8-6-17)25(27,28)29/h1,3,5-9,11-12,14,19,31H,2,4,10,13,15-16H2
InChIKeyLXHOKCBBXZVDRW-UHFFFAOYSA-N
XLogP3.93
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 89298101
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CID 89298098
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CID 89230995
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CID 89373674
CID 89023533
CID 89023533
5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066079
2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol
CID 21065621
CID 89056038
CID 89056038
[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 21065902
CID 89056123
CID 89056123
CID 89333689
CID 89333689
CID 88986711
CID 88986711

Frequently Asked Questions

What is the IUPAC name of CID 89380013?
The IUPAC name of CID 89380013 (CID 89380013) is not available.
What is the SMILES notation for CID 89380013?
The canonical SMILES for CID 89380013 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCCN(Cc4ccc(C(F)(F)F)cc4)C3)nc12.
What is the InChIKey of CID 89380013?
The InChIKey is LXHOKCBBXZVDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BF3N6/c26-21-14-32-35-23(31-13-18-3-1-9-30-12-18)11-22(33-24(21)35)19-4-2-10-34(16-19)15-17-5-7-20(8-6-17)25(27,28)29/h1,3,5-9,11-12,14,19,31H,2,4,10,13,15-16H2.
What are the key properties of CID 89380013?
CID 89380013 has a molecular weight of 476.32 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89380013 is sourced from PubChem (CID 89380013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).