bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride

C40H31Cl3F6N10 — CID 157066621

IUPACbis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride
SMILESCl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIInChI=1S/2C20H15ClF3N5.ClH/c2*21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24;/h2*1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29);1H
InChIKeyAZRJJVWFLWSDGP-UHFFFAOYSA-N
MW872.10 g/mol
LogP10.88
Rot. Bonds10

About bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride

bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride (PubChem CID 157066621) has the molecular formula C40H31Cl3F6N10 and a molecular weight of 872.10 g/mol. Its IUPAC name is bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride.

Molecular Properties

Compound Namebis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride
PubChem CID157066621
Molecular FormulaC40H31Cl3F6N10
Molecular Weight872.10 g/mol
Exact Mass870.17
IUPAC Namebis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride
SMILESCl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIInChI=1S/2C20H15ClF3N5.ClH/c2*21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24;/h2*1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29);1H
InChIKeyAZRJJVWFLWSDGP-UHFFFAOYSA-N
XLogP10.88
TPSA132.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.10
LogP ≤ 510.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride?
The IUPAC name of bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride (CID 157066621) is bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride.
What is the SMILES notation for bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride?
The canonical SMILES for bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride is Cl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.
What is the InChIKey of bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride?
The InChIKey is AZRJJVWFLWSDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H15ClF3N5.ClH/c2*21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24;/h2*1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29);1H.
What are the key properties of bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride?
bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride has a molecular weight of 872.10 g/mol, XLogP of 10.88, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride is sourced from PubChem (CID 157066621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).