6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine

C27H27F3N4O2 — CID 177097829

IUPAC6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine
SMILESCc1nn2c(N(C)C)c(COCN[C@H]3CCOc4ccccc43)ccc2c1-c1c(F)ccc(F)c1F
InChIInChI=1S/C27H27F3N4O2/c1-16-24(25-19(28)9-10-20(29)26(25)30)22-11-8-17(27(33(2)3)34(22)32-16)14-35-15-31-21-12-13-36-23-7-5-4-6-18(21)23/h4-11,21,31H,12-15H2,1-3H3/t21-/m0/s1
InChIKeyWHENRKYSFCHTOG-NRFANRHFSA-N
MW496.53 g/mol
LogP5.38
Rot. Bonds7

About 6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine

6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine (PubChem CID 177097829) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine.

Molecular Properties

Compound Name6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine
PubChem CID177097829
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Name6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine
SMILESCc1nn2c(N(C)C)c(COCN[C@H]3CCOc4ccccc43)ccc2c1-c1c(F)ccc(F)c1F
InChIInChI=1S/C27H27F3N4O2/c1-16-24(25-19(28)9-10-20(29)26(25)30)22-11-8-17(27(33(2)3)34(22)32-16)14-35-15-31-21-12-13-36-23-7-5-4-6-18(21)23/h4-11,21,31H,12-15H2,1-3H3/t21-/m0/s1
InChIKeyWHENRKYSFCHTOG-NRFANRHFSA-N
XLogP5.38
TPSA51.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine?
The IUPAC name of 6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine (CID 177097829) is 6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine.
What is the SMILES notation for 6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine?
The canonical SMILES for 6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine is Cc1nn2c(N(C)C)c(COCN[C@H]3CCOc4ccccc43)ccc2c1-c1c(F)ccc(F)c1F.
What is the InChIKey of 6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine?
The InChIKey is WHENRKYSFCHTOG-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-16-24(25-19(28)9-10-20(29)26(25)30)22-11-8-17(27(33(2)3)34(22)32-16)14-35-15-31-21-12-13-36-23-7-5-4-6-18(21)23/h4-11,21,31H,12-15H2,1-3H3/t21-/m0/s1.
What are the key properties of 6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine?
6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine has a molecular weight of 496.53 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine is sourced from PubChem (CID 177097829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).