N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C32H31F3N10 — CID 137042069

IUPACN-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)nc45)[nH]c23)c1
InChIInChI=1S/C32H31F3N10/c1-44(2)10-8-37-23-13-20(12-22(33)14-23)24-5-7-38-30-27(24)40-31(41-30)29-28-26(42-43-29)4-3-25(39-28)21-11-19(15-36-16-21)17-45-9-6-32(34,35)18-45/h3-5,7,11-16,37H,6,8-10,17-18H2,1-2H3,(H,42,43)(H,38,40,41)
InChIKeyMMQXVXTVGXFJTA-UHFFFAOYSA-N
MW612.66 g/mol
LogP5.58
Rot. Bonds9

About N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137042069) has the molecular formula C32H31F3N10 and a molecular weight of 612.66 g/mol. Its IUPAC name is N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137042069
Molecular FormulaC32H31F3N10
Molecular Weight612.66 g/mol
Exact Mass612.27
IUPAC NameN-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)nc45)[nH]c23)c1
InChIInChI=1S/C32H31F3N10/c1-44(2)10-8-37-23-13-20(12-22(33)14-23)24-5-7-38-30-27(24)40-31(41-30)29-28-26(42-43-29)4-3-25(39-28)21-11-19(15-36-16-21)17-45-9-6-32(34,35)18-45/h3-5,7,11-16,37H,6,8-10,17-18H2,1-2H3,(H,42,43)(H,38,40,41)
InChIKeyMMQXVXTVGXFJTA-UHFFFAOYSA-N
XLogP5.58
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 137042069) is N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)nc45)[nH]c23)c1.
What is the InChIKey of N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is MMQXVXTVGXFJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N10/c1-44(2)10-8-37-23-13-20(12-22(33)14-23)24-5-7-38-30-27(24)40-31(41-30)29-28-26(42-43-29)4-3-25(39-28)21-11-19(15-36-16-21)17-45-9-6-32(34,35)18-45/h3-5,7,11-16,37H,6,8-10,17-18H2,1-2H3,(H,42,43)(H,38,40,41).
What are the key properties of N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 612.66 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137042069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).