XKPFBOWVLVTCHT-UHFFFAOYSA-N

Name: XKPFBOWVLVTCHT-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₈H₂₈F₂N₈ — CID 137117073

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine

SMILESFC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(N7CCCCC7)ccnc6[nH]5)c4n3)c2)C1

InChIInChI=1S/C28H28F2N8/c29-28(30)7-11-37(17-28)16-18-12-19(15-31-14-18)21-4-5-22-25(33-21)26(36-35-22)23-13-20-24(6-8-32-27(20)34-23)38-9-2-1-3-10-38/h4-6,8,12-15H,1-3,7,9-11,16-17H2,(H,32,34)(H,35,36)

InChIKeyXKPFBOWVLVTCHT-UHFFFAOYSA-N

MW514.58 g/mol

LogP5.39

Rot. Bonds5

About XKPFBOWVLVTCHT-UHFFFAOYSA-N

XKPFBOWVLVTCHT-UHFFFAOYSA-N (PubChem CID 137117073) has the molecular formula C₂₈H₂₈F₂N₈ and a molecular weight of 514.58 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

Compound Name	XKPFBOWVLVTCHT-UHFFFAOYSA-N
PubChem CID	137117073
Molecular Formula	C₂₈H₂₈F₂N₈
Molecular Weight	514.58 g/mol
Exact Mass	514.24
IUPAC Name	5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
SMILES	FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(N7CCCCC7)ccnc6[nH]5)c4n3)c2)C1
InChI	InChI=1S/C28H28F2N8/c29-28(30)7-11-37(17-28)16-18-12-19(15-31-14-18)21-4-5-22-25(33-21)26(36-35-22)23-13-20-24(6-8-32-27(20)34-23)38-9-2-1-3-10-38/h4-6,8,12-15H,1-3,7,9-11,16-17H2,(H,32,34)(H,35,36)
InChIKey	XKPFBOWVLVTCHT-UHFFFAOYSA-N
XLogP	5.39
TPSA	89.62 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of XKPFBOWVLVTCHT-UHFFFAOYSA-N?

The IUPAC name of XKPFBOWVLVTCHT-UHFFFAOYSA-N (CID 137117073) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for XKPFBOWVLVTCHT-UHFFFAOYSA-N?

The canonical SMILES for XKPFBOWVLVTCHT-UHFFFAOYSA-N is FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(N7CCCCC7)ccnc6[nH]5)c4n3)c2)C1.

What is the InChIKey of XKPFBOWVLVTCHT-UHFFFAOYSA-N?

The InChIKey is XKPFBOWVLVTCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8/c29-28(30)7-11-37(17-28)16-18-12-19(15-31-14-18)21-4-5-22-25(33-21)26(36-35-22)23-13-20-24(6-8-32-27(20)34-23)38-9-2-1-3-10-38/h4-6,8,12-15H,1-3,7,9-11,16-17H2,(H,32,34)(H,35,36).

What are the key properties of XKPFBOWVLVTCHT-UHFFFAOYSA-N?

XKPFBOWVLVTCHT-UHFFFAOYSA-N has a molecular weight of 514.58 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for XKPFBOWVLVTCHT-UHFFFAOYSA-N is sourced from PubChem (CID 137117073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 137117073 — identifiers, structure, computed properties (public domain)

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