2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C19H17F3N6O — CID 59414453

IUPAC2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CC(O)C1
InChIInChI=1S/C19H17F3N6O/c1-9(10-2-13(29)3-10)27-18-26-6-11(5-23)16(28-18)15-8-25-17-14(15)4-12(7-24-17)19(20,21)22/h4,6-10,13,29H,2-3H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyYUAKKTHSIPRFCW-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.48
Rot. Bonds4

About 2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414453) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414453
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CC(O)C1
InChIInChI=1S/C19H17F3N6O/c1-9(10-2-13(29)3-10)27-18-26-6-11(5-23)16(28-18)15-8-25-17-14(15)4-12(7-24-17)19(20,21)22/h4,6-10,13,29H,2-3H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyYUAKKTHSIPRFCW-UHFFFAOYSA-N
XLogP3.48
TPSA110.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414453) is 2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CC(O)C1.
What is the InChIKey of 2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is YUAKKTHSIPRFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O/c1-9(10-2-13(29)3-10)27-18-26-6-11(5-23)16(28-18)15-8-25-17-14(15)4-12(7-24-17)19(20,21)22/h4,6-10,13,29H,2-3H2,1H3,(H,24,25)(H,26,27,28).
What are the key properties of 2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 402.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).