(4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine

C21H21F3N4O — CID 123917147

IUPAC(4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESFC(F)(F)c1c(CN[C@H]2CCOc3ccccc32)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)19-14(7-9-28-18(11-13-5-6-13)26-27-20(19)28)12-25-16-8-10-29-17-4-2-1-3-15(16)17/h1-4,7,9,13,16,25H,5-6,8,10-12H2/t16-/m0/s1
InChIKeyQNTRLGYCBPALST-INIZCTEOSA-N
MW402.42 g/mol
LogP4.31
Rot. Bonds5

About (4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine

(4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine (PubChem CID 123917147) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is (4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name(4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine
PubChem CID123917147
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name(4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESFC(F)(F)c1c(CN[C@H]2CCOc3ccccc32)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)19-14(7-9-28-18(11-13-5-6-13)26-27-20(19)28)12-25-16-8-10-29-17-4-2-1-3-15(16)17/h1-4,7,9,13,16,25H,5-6,8,10-12H2/t16-/m0/s1
InChIKeyQNTRLGYCBPALST-INIZCTEOSA-N
XLogP4.31
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine with MolForge

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Related Compounds

4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine
CID 69093611
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43221297
3-(cyclopropylmethyl)-7-[[4-(4-(18F)fluoro-2-fluorophenyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 159726470
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43190759
N-[(1-tert-butyltriazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 103398815
3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]pyridine-2-carbonitrile
CID 62894751
N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 61015894
(2R)-4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-(2,4-difluorophenyl)-2-methylmorpholine
CID 158178218
N-(pyrimidin-5-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 62760281
3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid
CID 103250046
4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]cyclohexan-1-ol
CID 144811070
N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 63051373

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of (4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine (CID 123917147) is (4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for (4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for (4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine is FC(F)(F)c1c(CN[C@H]2CCOc3ccccc32)ccn2c(CC3CC3)nnc12.
What is the InChIKey of (4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is QNTRLGYCBPALST-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21F3N4O/c22-21(23,24)19-14(7-9-28-18(11-13-5-6-13)26-27-20(19)28)12-25-16-8-10-29-17-4-2-1-3-15(16)17/h1-4,7,9,13,16,25H,5-6,8,10-12H2/t16-/m0/s1.
What are the key properties of (4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine?
(4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 402.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 123917147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).