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

C25H18FN5O — CID 46917277

IUPACN-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide
SMILESO=C(NC1CC1)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1
InChIInChI=1S/C25H18FN5O/c26-19-12-29-24-23(18-10-20(28-13-21(18)31-24)16-2-1-9-27-11-16)22(19)14-3-5-15(6-4-14)25(32)30-17-7-8-17/h1-6,9-13,17H,7-8H2,(H,29,31)(H,30,32)
InChIKeyOCGUMQPUECJCHS-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.87
Rot. Bonds4

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

N-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide (PubChem CID 46917277) has the molecular formula C25H18FN5O and a molecular weight of 423.45 g/mol. Its IUPAC name is N-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide
PubChem CID46917277
Molecular FormulaC25H18FN5O
Molecular Weight423.45 g/mol
Exact Mass423.15
IUPAC NameN-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide
SMILESO=C(NC1CC1)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1
InChIInChI=1S/C25H18FN5O/c26-19-12-29-24-23(18-10-20(28-13-21(18)31-24)16-2-1-9-27-11-16)22(19)14-3-5-15(6-4-14)25(32)30-17-7-8-17/h1-6,9-13,17H,7-8H2,(H,29,31)(H,30,32)
InChIKeyOCGUMQPUECJCHS-UHFFFAOYSA-N
XLogP4.87
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone
CID 46917908
acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine
CID 143908275
[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 46918032
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
12-fluoro-13-methoxy-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 58354691
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-(4-methylpiperazin-1-yl)benzamide
CID 46918238
13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid
CID 162332339
1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol
CID 44547850
N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide
CID 67236373
N-cyclopropyl-4-fluoro-3-[(2-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]benzamide
CID 24955947
ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate
CID 44548160
4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 44548154

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide?
The IUPAC name of N-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide (CID 46917277) is N-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide.
What is the SMILES notation for N-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide?
The canonical SMILES for N-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide is O=C(NC1CC1)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1.
What is the InChIKey of N-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide?
The InChIKey is OCGUMQPUECJCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O/c26-19-12-29-24-23(18-10-20(28-13-21(18)31-24)16-2-1-9-27-11-16)22(19)14-3-5-15(6-4-14)25(32)30-17-7-8-17/h1-6,9-13,17H,7-8H2,(H,29,31)(H,30,32).
What are the key properties of N-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide?
N-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide has a molecular weight of 423.45 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide is sourced from PubChem (CID 46917277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).