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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide

C27H26FN7O2 — CID 46918307

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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)NCCN5CC[C@H](O)C5)cc4)c23)cn1
InChIInChI=1S/C27H26FN7O2/c1-34-14-18(11-32-34)22-10-20-23(13-30-22)33-26-25(20)24(21(28)12-31-26)16-2-4-17(5-3-16)27(37)29-7-9-35-8-6-19(36)15-35/h2-5,10-14,19,36H,6-9,15H2,1H3,(H,29,37)(H,31,33)/t19-/m0/s1
InChIKeyWUVZZXQQZDKVTI-IBGZPJMESA-N
MW499.55 g/mol
LogP3.11
Rot. Bonds6

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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide (PubChem CID 46918307) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide
PubChem CID46918307
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)NCCN5CC[C@H](O)C5)cc4)c23)cn1
InChIInChI=1S/C27H26FN7O2/c1-34-14-18(11-32-34)22-10-20-23(13-30-22)33-26-25(20)24(21(28)12-31-26)16-2-4-17(5-3-16)27(37)29-7-9-35-8-6-19(36)15-35/h2-5,10-14,19,36H,6-9,15H2,1H3,(H,29,37)(H,31,33)/t19-/m0/s1
InChIKeyWUVZZXQQZDKVTI-IBGZPJMESA-N
XLogP3.11
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.11
H-Bond Donors ≤ 53
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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide (CID 46918307) 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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide is Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)NCCN5CC[C@H](O)C5)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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide?
The InChIKey is WUVZZXQQZDKVTI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-34-14-18(11-32-34)22-10-20-23(13-30-22)33-26-25(20)24(21(28)12-31-26)16-2-4-17(5-3-16)27(37)29-7-9-35-8-6-19(36)15-35/h2-5,10-14,19,36H,6-9,15H2,1H3,(H,29,37)(H,31,33)/t19-/m0/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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide has a molecular weight of 499.55 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 46918307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).