(2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide

C29H32F3N5O2 — CID 11527096

IUPAC(2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)N1CCC[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2C[C@H](O)CC3)ncn1
InChIInChI=1S/C29H32F3N5O2/c1-17(2)37-12-4-7-26(37)28(39)36-25-13-19(29(30,31)32)9-11-21(25)24-15-27(34-16-33-24)35-23-6-3-5-18-8-10-20(38)14-22(18)23/h3,5-6,9,11,13,15-17,20,26,38H,4,7-8,10,12,14H2,1-2H3,(H,36,39)(H,33,34,35)/t20-,26+/m1/s1
InChIKeyGDPAAQGVATVHBA-IBVKSMDESA-N
MW539.60 g/mol
LogP5.57
Rot. Bonds6

About (2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide

(2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 11527096) has the molecular formula C29H32F3N5O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is (2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID11527096
Molecular FormulaC29H32F3N5O2
Molecular Weight539.60 g/mol
Exact Mass539.25
IUPAC Name(2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)N1CCC[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2C[C@H](O)CC3)ncn1
InChIInChI=1S/C29H32F3N5O2/c1-17(2)37-12-4-7-26(37)28(39)36-25-13-19(29(30,31)32)9-11-21(25)24-15-27(34-16-33-24)35-23-6-3-5-18-8-10-20(38)14-22(18)23/h3,5-6,9,11,13,15-17,20,26,38H,4,7-8,10,12,14H2,1-2H3,(H,36,39)(H,33,34,35)/t20-,26+/m1/s1
InChIKeyGDPAAQGVATVHBA-IBVKSMDESA-N
XLogP5.57
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide (CID 11527096) is (2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide is CC(C)N1CCC[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2C[C@H](O)CC3)ncn1.
What is the InChIKey of (2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is GDPAAQGVATVHBA-IBVKSMDESA-N. The full InChI is InChI=1S/C29H32F3N5O2/c1-17(2)37-12-4-7-26(37)28(39)36-25-13-19(29(30,31)32)9-11-21(25)24-15-27(34-16-33-24)35-23-6-3-5-18-8-10-20(38)14-22(18)23/h3,5-6,9,11,13,15-17,20,26,38H,4,7-8,10,12,14H2,1-2H3,(H,36,39)(H,33,34,35)/t20-,26+/m1/s1.
What are the key properties of (2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide?
(2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 539.60 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11527096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).