5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine

C29H30F2N8 — CID 137088588

IUPAC5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine
SMILESCN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN7CCC(F)(F)C7)c6)nc45)cc23)CC1
InChIInChI=1S/C29H30F2N8/c1-37-9-11-39(12-10-37)26-16-32-15-25-21(26)14-24(33-25)28-27-23(35-36-28)6-5-22(34-27)20-4-2-3-19(13-20)17-38-8-7-29(30,31)18-38/h2-6,13-16,33H,7-12,17-18H2,1H3,(H,35,36)
InChIKeyOFGFGXUQAMPPMK-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.76
Rot. Bonds5

About 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine

5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine (PubChem CID 137088588) has the molecular formula C29H30F2N8 and a molecular weight of 528.61 g/mol. Its IUPAC name is 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

Compound Name5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine
PubChem CID137088588
Molecular FormulaC29H30F2N8
Molecular Weight528.61 g/mol
Exact Mass528.26
IUPAC Name5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine
SMILESCN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN7CCC(F)(F)C7)c6)nc45)cc23)CC1
InChIInChI=1S/C29H30F2N8/c1-37-9-11-39(12-10-37)26-16-32-15-25-21(26)14-24(33-25)28-27-23(35-36-28)6-5-22(34-27)20-4-2-3-19(13-20)17-38-8-7-29(30,31)18-38/h2-6,13-16,33H,7-12,17-18H2,1H3,(H,35,36)
InChIKeyOFGFGXUQAMPPMK-UHFFFAOYSA-N
XLogP4.76
TPSA79.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine?
The IUPAC name of 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine (CID 137088588) is 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine.
What is the SMILES notation for 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine?
The canonical SMILES for 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine is CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN7CCC(F)(F)C7)c6)nc45)cc23)CC1.
What is the InChIKey of 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine?
The InChIKey is OFGFGXUQAMPPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8/c1-37-9-11-39(12-10-37)26-16-32-15-25-21(26)14-24(33-25)28-27-23(35-36-28)6-5-22(34-27)20-4-2-3-19(13-20)17-38-8-7-29(30,31)18-38/h2-6,13-16,33H,7-12,17-18H2,1H3,(H,35,36).
What are the key properties of 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine?
5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 528.61 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 137088588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).