4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide

C25H19ClFN5O — CID 66905293

IUPAC4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide
SMILESO=C(Nc1cnc2c(c1)nc1n2CCC1)c1cc2c(Cl)cccc2n1Cc1cccc(F)c1
InChIInChI=1S/C25H19ClFN5O/c26-19-6-2-7-21-18(19)12-22(32(21)14-15-4-1-5-16(27)10-15)25(33)29-17-11-20-24(28-13-17)31-9-3-8-23(31)30-20/h1-2,4-7,10-13H,3,8-9,14H2,(H,29,33)
InChIKeyAHWNNRVVDZMCNO-UHFFFAOYSA-N
MW459.91 g/mol
LogP5.43
Rot. Bonds4

About 4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide

4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide (PubChem CID 66905293) has the molecular formula C25H19ClFN5O and a molecular weight of 459.91 g/mol. Its IUPAC name is 4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide
PubChem CID66905293
Molecular FormulaC25H19ClFN5O
Molecular Weight459.91 g/mol
Exact Mass459.13
IUPAC Name4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide
SMILESO=C(Nc1cnc2c(c1)nc1n2CCC1)c1cc2c(Cl)cccc2n1Cc1cccc(F)c1
InChIInChI=1S/C25H19ClFN5O/c26-19-6-2-7-21-18(19)12-22(32(21)14-15-4-1-5-16(27)10-15)25(33)29-17-11-20-24(28-13-17)31-9-3-8-23(31)30-20/h1-2,4-7,10-13H,3,8-9,14H2,(H,29,33)
InChIKeyAHWNNRVVDZMCNO-UHFFFAOYSA-N
XLogP5.43
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide with MolForge

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Related Compounds

1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide
CID 66905317
N-(5-amino-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 66905436
1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 90214685
N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 86639061
N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)-5-fluoro-1-(2-pyridin-3-ylethyl)indole-2-carboxamide
CID 24758066
1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-c]pyridine-2-carboxamide
CID 66845803
1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 66845888
N-[6-(azetidin-1-yl)-3-pyridinyl]-6-ethyl-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 57431512
5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]indole-2-carboxamide
CID 57431515
N-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 57431491
5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]indole-2-carboxamide
CID 57431524
1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide
CID 57431501

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide?
The IUPAC name of 4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide (CID 66905293) is 4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide.
What is the SMILES notation for 4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide?
The canonical SMILES for 4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide is O=C(Nc1cnc2c(c1)nc1n2CCC1)c1cc2c(Cl)cccc2n1Cc1cccc(F)c1.
What is the InChIKey of 4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide?
The InChIKey is AHWNNRVVDZMCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O/c26-19-6-2-7-21-18(19)12-22(32(21)14-15-4-1-5-16(27)10-15)25(33)29-17-11-20-24(28-13-17)31-9-3-8-23(31)30-20/h1-2,4-7,10-13H,3,8-9,14H2,(H,29,33).
What are the key properties of 4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide?
4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide has a molecular weight of 459.91 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide is sourced from PubChem (CID 66905293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).