5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C23H25F3N8O2 — CID 170642261

IUPAC5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC1(N2CC[C@H](Nc3nn4ccc(-c5ccc6nnn(CC(F)F)c6c5)c4c(=O)[nH]3)[C@H](F)C2)COC1
InChIInChI=1S/C23H25F3N8O2/c1-23(11-36-12-23)32-6-5-16(15(24)9-32)27-22-28-21(35)20-14(4-7-33(20)30-22)13-2-3-17-18(8-13)34(31-29-17)10-19(25)26/h2-4,7-8,15-16,19H,5-6,9-12H2,1H3,(H2,27,28,30,35)/t15-,16+/m1/s1
InChIKeyMVHIIWUYNAZPSQ-CVEARBPZSA-N
MW502.50 g/mol
LogP2.31
Rot. Bonds6

About 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 170642261) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID170642261
Molecular FormulaC23H25F3N8O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC Name5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC1(N2CC[C@H](Nc3nn4ccc(-c5ccc6nnn(CC(F)F)c6c5)c4c(=O)[nH]3)[C@H](F)C2)COC1
InChIInChI=1S/C23H25F3N8O2/c1-23(11-36-12-23)32-6-5-16(15(24)9-32)27-22-28-21(35)20-14(4-7-33(20)30-22)13-2-3-17-18(8-13)34(31-29-17)10-19(25)26/h2-4,7-8,15-16,19H,5-6,9-12H2,1H3,(H2,27,28,30,35)/t15-,16+/m1/s1
InChIKeyMVHIIWUYNAZPSQ-CVEARBPZSA-N
XLogP2.31
TPSA105.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 170642261) is 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CC1(N2CC[C@H](Nc3nn4ccc(-c5ccc6nnn(CC(F)F)c6c5)c4c(=O)[nH]3)[C@H](F)C2)COC1.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is MVHIIWUYNAZPSQ-CVEARBPZSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-23(11-36-12-23)32-6-5-16(15(24)9-32)27-22-28-21(35)20-14(4-7-33(20)30-22)13-2-3-17-18(8-13)34(31-29-17)10-19(25)26/h2-4,7-8,15-16,19H,5-6,9-12H2,1H3,(H2,27,28,30,35)/t15-,16+/m1/s1.
What are the key properties of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 502.50 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-2-[[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 170642261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).