N-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide

C22H23F4N5O — CID 130436616

IUPACN-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
SMILESO=C(Nc1cncc(F)c1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2C2CCCC21
InChIInChI=1S/C22H23F4N5O/c23-14-9-15(11-27-10-14)28-21(32)31-18-5-1-4-16(18)17-6-7-19(29-20(17)31)30-8-2-3-13(12-30)22(24,25)26/h6-7,9-11,13,16,18H,1-5,8,12H2,(H,28,32)
InChIKeyPTNRKAIPVBGUNN-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.08
Rot. Bonds2

About N-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide

N-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide (PubChem CID 130436616) has the molecular formula C22H23F4N5O and a molecular weight of 449.45 g/mol. Its IUPAC name is N-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide.

Molecular Properties

Compound NameN-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
PubChem CID130436616
Molecular FormulaC22H23F4N5O
Molecular Weight449.45 g/mol
Exact Mass449.18
IUPAC NameN-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
SMILESO=C(Nc1cncc(F)c1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2C2CCCC21
InChIInChI=1S/C22H23F4N5O/c23-14-9-15(11-27-10-14)28-21(32)31-18-5-1-4-16(18)17-6-7-19(29-20(17)31)30-8-2-3-13(12-30)22(24,25)26/h6-7,9-11,13,16,18H,1-5,8,12H2,(H,28,32)
InChIKeyPTNRKAIPVBGUNN-UHFFFAOYSA-N
XLogP5.08
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide with MolForge

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Related Compounds

Telcagepant
CID 11319053
N-((6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 54580803
4-amino-1-[[6-(2-piperidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 56669090
N-[(3R,6S)-1-(2,2-difluoroethyl)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11284233
4-amino-1-[[6-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 56672556
4-amino-1-[[6-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 56672557
Win 62582
CID 5487388
N-(4-Isopropylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 10023408
6-(4-Pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 10065195
N-((6S,9R)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11691938
N-((6S,9R)-6-(2,3-difluorophenyl)-2-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11699891
N-[5-(2-fluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11848965

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide?
The IUPAC name of N-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide (CID 130436616) is N-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide.
What is the SMILES notation for N-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide?
The canonical SMILES for N-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide is O=C(Nc1cncc(F)c1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2C2CCCC21.
What is the InChIKey of N-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide?
The InChIKey is PTNRKAIPVBGUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O/c23-14-9-15(11-27-10-14)28-21(32)31-18-5-1-4-16(18)17-6-7-19(29-20(17)31)30-8-2-3-13(12-30)22(24,25)26/h6-7,9-11,13,16,18H,1-5,8,12H2,(H,28,32).
What are the key properties of N-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide?
N-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide is sourced from PubChem (CID 130436616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).