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

C42H37Cl3F4N10 — CID 159903474

IUPACbis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride
SMILESCC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.CC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.Cl
InChIInChI=1S/2C21H18ClF2N5.ClH/c2*1-21(23,24)18-4-2-14(9-25-18)10-27-19-5-3-13(8-26-19)6-15-11-28-20-17(15)7-16(22)12-29-20;/h2*2-5,7-9,11-12H,6,10H2,1H3,(H,26,27)(H,28,29);1H
InChIKeySPWLXLXXKWZFFA-UHFFFAOYSA-N
MW864.18 g/mol
LogP11.06
Rot. Bonds12

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

bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride (PubChem CID 159903474) has the molecular formula C42H37Cl3F4N10 and a molecular weight of 864.18 g/mol. Its IUPAC name is bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride
PubChem CID159903474
Molecular FormulaC42H37Cl3F4N10
Molecular Weight864.18 g/mol
Exact Mass862.22
IUPAC Namebis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride
SMILESCC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.CC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.Cl
InChIInChI=1S/2C21H18ClF2N5.ClH/c2*1-21(23,24)18-4-2-14(9-25-18)10-27-19-5-3-13(8-26-19)6-15-11-28-20-17(15)7-16(22)12-29-20;/h2*2-5,7-9,11-12H,6,10H2,1H3,(H,26,27)(H,28,29);1H
InChIKeySPWLXLXXKWZFFA-UHFFFAOYSA-N
XLogP11.06
TPSA132.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.18
LogP ≤ 511.06
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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride (CID 159903474) is bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride is CC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.CC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1.Cl.
What is the InChIKey of bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride?
The InChIKey is SPWLXLXXKWZFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18ClF2N5.ClH/c2*1-21(23,24)18-4-2-14(9-25-18)10-27-19-5-3-13(8-26-19)6-15-11-28-20-17(15)7-16(22)12-29-20;/h2*2-5,7-9,11-12H,6,10H2,1H3,(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-(1,1-difluoroethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride?
bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride has a molecular weight of 864.18 g/mol, XLogP of 11.06, 12 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-(1,1-difluoroethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride is sourced from PubChem (CID 159903474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).