4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide

C25H22FN7O2 — CID 68760970

IUPAC4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)N[C@@H]5CNC[C@@H]5O)cc4)c23)cn1
InChIInChI=1S/C25H22FN7O2/c1-33-12-15(7-30-33)18-6-16-19(10-28-18)31-24-23(16)22(17(26)8-29-24)13-2-4-14(5-3-13)25(35)32-20-9-27-11-21(20)34/h2-8,10,12,20-21,27,34H,9,11H2,1H3,(H,29,31)(H,32,35)/t20-,21+/m1/s1
InChIKeyFRRCOSDBZKSIKM-RTWAWAEBSA-N
MW471.50 g/mol
LogP2.38
Rot. Bonds4

About 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide

4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide (PubChem CID 68760970) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide
PubChem CID68760970
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC Name4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)N[C@@H]5CNC[C@@H]5O)cc4)c23)cn1
InChIInChI=1S/C25H22FN7O2/c1-33-12-15(7-30-33)18-6-16-19(10-28-18)31-24-23(16)22(17(26)8-29-24)13-2-4-14(5-3-13)25(35)32-20-9-27-11-21(20)34/h2-8,10,12,20-21,27,34H,9,11H2,1H3,(H,29,31)(H,32,35)/t20-,21+/m1/s1
InChIKeyFRRCOSDBZKSIKM-RTWAWAEBSA-N
XLogP2.38
TPSA120.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide?
The IUPAC name of 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide (CID 68760970) is 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide is Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)N[C@@H]5CNC[C@@H]5O)cc4)c23)cn1.
What is the InChIKey of 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide?
The InChIKey is FRRCOSDBZKSIKM-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H22FN7O2/c1-33-12-15(7-30-33)18-6-16-19(10-28-18)31-24-23(16)22(17(26)8-29-24)13-2-4-14(5-3-13)25(35)32-20-9-27-11-21(20)34/h2-8,10,12,20-21,27,34H,9,11H2,1H3,(H,29,31)(H,32,35)/t20-,21+/m1/s1.
What are the key properties of 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide?
4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide has a molecular weight of 471.50 g/mol, XLogP of 2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide is sourced from PubChem (CID 68760970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).