6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C22H17F3N6O3 — CID 71283604

IUPAC6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)n1)C(N)=O
InChIInChI=1S/C22H17F3N6O3/c1-11(19(27)32)29-18-9-17(20(28)33)30-21(31-18)12-2-4-14(5-3-12)34-15-6-7-16(22(23,24)25)13(8-15)10-26/h2-9,11H,1H3,(H2,27,32)(H2,28,33)(H,29,30,31)/t11-/m0/s1
InChIKeyPBGFEXXPIPCABZ-NSHDSACASA-N
MW470.41 g/mol
LogP3.21
Rot. Bonds7

About 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 71283604) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
PubChem CID71283604
Molecular FormulaC22H17F3N6O3
Molecular Weight470.41 g/mol
Exact Mass470.13
IUPAC Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)n1)C(N)=O
InChIInChI=1S/C22H17F3N6O3/c1-11(19(27)32)29-18-9-17(20(28)33)30-21(31-18)12-2-4-14(5-3-12)34-15-6-7-16(22(23,24)25)13(8-15)10-26/h2-9,11H,1H3,(H2,27,32)(H2,28,33)(H,29,30,31)/t11-/m0/s1
InChIKeyPBGFEXXPIPCABZ-NSHDSACASA-N
XLogP3.21
TPSA157.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 71283604) is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)n1)C(N)=O.
What is the InChIKey of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is PBGFEXXPIPCABZ-NSHDSACASA-N. The full InChI is InChI=1S/C22H17F3N6O3/c1-11(19(27)32)29-18-9-17(20(28)33)30-21(31-18)12-2-4-14(5-3-12)34-15-6-7-16(22(23,24)25)13(8-15)10-26/h2-9,11H,1H3,(H2,27,32)(H2,28,33)(H,29,30,31)/t11-/m0/s1.
What are the key properties of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 470.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).