N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine

C22H23F3N4O2 — CID 170958433

IUPACN-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCOC1CCN(C2COc3ccccc3C2Nc2ccnc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C22H23F3N4O2/c1-30-13-7-9-29(11-13)17-12-31-18-5-3-2-4-14(18)20(17)27-16-6-8-26-21-15(16)10-19(28-21)22(23,24)25/h2-6,8,10,13,17,20H,7,9,11-12H2,1H3,(H2,26,27,28)
InChIKeyJTLBEGLHVAFFCF-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.22
Rot. Bonds4

About N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine

N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 170958433) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID170958433
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC NameN-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCOC1CCN(C2COc3ccccc3C2Nc2ccnc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C22H23F3N4O2/c1-30-13-7-9-29(11-13)17-12-31-18-5-3-2-4-14(18)20(17)27-16-6-8-26-21-15(16)10-19(28-21)22(23,24)25/h2-6,8,10,13,17,20H,7,9,11-12H2,1H3,(H2,26,27,28)
InChIKeyJTLBEGLHVAFFCF-UHFFFAOYSA-N
XLogP4.22
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 170958433) is N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is COC1CCN(C2COc3ccccc3C2Nc2ccnc3[nH]c(C(F)(F)F)cc23)C1.
What is the InChIKey of N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is JTLBEGLHVAFFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-30-13-7-9-29(11-13)17-12-31-18-5-3-2-4-14(18)20(17)27-16-6-8-26-21-15(16)10-19(28-21)22(23,24)25/h2-6,8,10,13,17,20H,7,9,11-12H2,1H3,(H2,26,27,28).
What are the key properties of N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 432.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 170958433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).