XHZALQVDKHZOBJ-LBPRGKRZSA-N

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

C₂₁H₁₈F₂N₆OS — CID 121414572

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

IUPAC(3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

SMILESO=C([C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1)N1CC(F)(F)C1

InChIInChI=1S/C21H18F2N6OS/c22-21(23)9-28(10-21)20(30)12-1-2-15-16(7-12)31-19-17(15)18(24-11-25-19)27-13-4-6-29-14(8-13)3-5-26-29/h3-6,8,11-12H,1-2,7,9-10H2,(H,24,25,27)/t12-/m0/s1

InChIKeyXHZALQVDKHZOBJ-LBPRGKRZSA-N

MW440.48 g/mol

LogP3.66

Rot. Bonds3

About XHZALQVDKHZOBJ-LBPRGKRZSA-N

XHZALQVDKHZOBJ-LBPRGKRZSA-N (PubChem CID 121414572) has the molecular formula C₂₁H₁₈F₂N₆OS and a molecular weight of 440.48 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name	XHZALQVDKHZOBJ-LBPRGKRZSA-N
PubChem CID	121414572
Molecular Formula	C₂₁H₁₈F₂N₆OS
Molecular Weight	440.48 g/mol
Exact Mass	440.12
IUPAC Name	(3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILES	O=C([C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1)N1CC(F)(F)C1
InChI	InChI=1S/C21H18F2N6OS/c22-21(23)9-28(10-21)20(30)12-1-2-15-16(7-12)31-19-17(15)18(24-11-25-19)27-13-4-6-29-14(8-13)3-5-26-29/h3-6,8,11-12H,1-2,7,9-10H2,(H,24,25,27)/t12-/m0/s1
InChIKey	XHZALQVDKHZOBJ-LBPRGKRZSA-N
XLogP	3.66
TPSA	75.42 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of XHZALQVDKHZOBJ-LBPRGKRZSA-N?

The IUPAC name of XHZALQVDKHZOBJ-LBPRGKRZSA-N (CID 121414572) is (3,3-difluoroazetidin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

What is the SMILES notation for XHZALQVDKHZOBJ-LBPRGKRZSA-N?

The canonical SMILES for XHZALQVDKHZOBJ-LBPRGKRZSA-N is O=C([C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1)N1CC(F)(F)C1.

What is the InChIKey of XHZALQVDKHZOBJ-LBPRGKRZSA-N?

The InChIKey is XHZALQVDKHZOBJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F2N6OS/c22-21(23)9-28(10-21)20(30)12-1-2-15-16(7-12)31-19-17(15)18(24-11-25-19)27-13-4-6-29-14(8-13)3-5-26-29/h3-6,8,11-12H,1-2,7,9-10H2,(H,24,25,27)/t12-/m0/s1.

What are the key properties of XHZALQVDKHZOBJ-LBPRGKRZSA-N?

XHZALQVDKHZOBJ-LBPRGKRZSA-N has a molecular weight of 440.48 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for XHZALQVDKHZOBJ-LBPRGKRZSA-N is sourced from PubChem (CID 121414572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 121414572 — identifiers, structure, computed properties (public domain)

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