(4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium

C24H22F5N8O2+ — CID 177156517

IUPAC(4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium
SMILESCOc1nc([N+]#C[C@@H]2CCN(C(C)=O)CC2(F)F)nn2cc(F)c(-c3ccc4nnn([C@@H](C)C(F)F)c4c3)c12
InChIInChI=1S/C24H22F5N8O2/c1-12(21(26)27)37-18-8-14(4-5-17(18)32-34-37)19-16(25)10-36-20(19)22(39-3)31-23(33-36)30-9-15-6-7-35(13(2)38)11-24(15,28)29/h4-5,8,10,12,15,21H,6-7,11H2,1-3H3/q+1/t12-,15-/m0/s1
InChIKeyGANHFMVFDOCGJF-WFASDCNBSA-N
MW549.48 g/mol
LogP4.58
Rot. Bonds4

About (4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium

(4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium (PubChem CID 177156517) has the molecular formula C24H22F5N8O2+ and a molecular weight of 549.48 g/mol. Its IUPAC name is (4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium.

Molecular Properties

Compound Name(4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium
PubChem CID177156517
Molecular FormulaC24H22F5N8O2+
Molecular Weight549.48 g/mol
Exact Mass549.18
IUPAC Name(4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium
SMILESCOc1nc([N+]#C[C@@H]2CCN(C(C)=O)CC2(F)F)nn2cc(F)c(-c3ccc4nnn([C@@H](C)C(F)F)c4c3)c12
InChIInChI=1S/C24H22F5N8O2/c1-12(21(26)27)37-18-8-14(4-5-17(18)32-34-37)19-16(25)10-36-20(19)22(39-3)31-23(33-36)30-9-15-6-7-35(13(2)38)11-24(15,28)29/h4-5,8,10,12,15,21H,6-7,11H2,1-3H3/q+1/t12-,15-/m0/s1
InChIKeyGANHFMVFDOCGJF-WFASDCNBSA-N
XLogP4.58
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium?
The IUPAC name of (4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium (CID 177156517) is (4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium.
What is the SMILES notation for (4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium?
The canonical SMILES for (4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium is COc1nc([N+]#C[C@@H]2CCN(C(C)=O)CC2(F)F)nn2cc(F)c(-c3ccc4nnn([C@@H](C)C(F)F)c4c3)c12.
What is the InChIKey of (4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium?
The InChIKey is GANHFMVFDOCGJF-WFASDCNBSA-N. The full InChI is InChI=1S/C24H22F5N8O2/c1-12(21(26)27)37-18-8-14(4-5-17(18)32-34-37)19-16(25)10-36-20(19)22(39-3)31-23(33-36)30-9-15-6-7-35(13(2)38)11-24(15,28)29/h4-5,8,10,12,15,21H,6-7,11H2,1-3H3/q+1/t12-,15-/m0/s1.
What are the key properties of (4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium?
(4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium has a molecular weight of 549.48 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-acetyl-N-[5-[3-[(2S)-1,1-difluoropropan-2-yl]benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]-3,3-difluoropiperidine-4-carbonitrilium is sourced from PubChem (CID 177156517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).