4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C22H25F3N6O — CID 164544514

IUPAC4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(C3CCCCO3)ccc12
InChIInChI=1S/C22H25F3N6O/c23-22(24,25)16-12-28-21(29-13-4-3-8-26-10-13)31-19(16)15-11-27-20-14(15)6-7-17(30-20)18-5-1-2-9-32-18/h6-7,11-13,18,26H,1-5,8-10H2,(H,27,30)(H,28,29,31)/t13-,18?/m0/s1
InChIKeyNFSYJPOVLYTWLS-FVRDMJKUSA-N
MW446.48 g/mol
LogP4.44
Rot. Bonds4

About 4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 164544514) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID164544514
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(C3CCCCO3)ccc12
InChIInChI=1S/C22H25F3N6O/c23-22(24,25)16-12-28-21(29-13-4-3-8-26-10-13)31-19(16)15-11-27-20-14(15)6-7-17(30-20)18-5-1-2-9-32-18/h6-7,11-13,18,26H,1-5,8-10H2,(H,27,30)(H,28,29,31)/t13-,18?/m0/s1
InChIKeyNFSYJPOVLYTWLS-FVRDMJKUSA-N
XLogP4.44
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 164544514) is 4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(C3CCCCO3)ccc12.
What is the InChIKey of 4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NFSYJPOVLYTWLS-FVRDMJKUSA-N. The full InChI is InChI=1S/C22H25F3N6O/c23-22(24,25)16-12-28-21(29-13-4-3-8-26-10-13)31-19(16)15-11-27-20-14(15)6-7-17(30-20)18-5-1-2-9-32-18/h6-7,11-13,18,26H,1-5,8-10H2,(H,27,30)(H,28,29,31)/t13-,18?/m0/s1.
What are the key properties of 4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 446.48 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(oxan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 164544514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).