(2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

C22H27F3N6O — CID 11546837

IUPAC(2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(Nc1nccc(C(F)(F)F)n1)(C3)C2
InChIInChI=1S/C22H27F3N6O/c23-22(24,25)17-3-4-27-19(29-17)30-21-9-14-6-15(10-21)8-20(7-14,13-21)28-12-18(32)31-5-1-2-16(31)11-26/h3-4,14-16,28H,1-2,5-10,12-13H2,(H,27,29,30)/t14?,15?,16-,20?,21?/m0/s1
InChIKeySNPAWHZHPNUHSM-AWECNRRVSA-N
MW448.49 g/mol
LogP3.10
Rot. Bonds5

About (2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11546837) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is (2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11546837
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name(2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(Nc1nccc(C(F)(F)F)n1)(C3)C2
InChIInChI=1S/C22H27F3N6O/c23-22(24,25)17-3-4-27-19(29-17)30-21-9-14-6-15(10-21)8-20(7-14,13-21)28-12-18(32)31-5-1-2-16(31)11-26/h3-4,14-16,28H,1-2,5-10,12-13H2,(H,27,29,30)/t14?,15?,16-,20?,21?/m0/s1
InChIKeySNPAWHZHPNUHSM-AWECNRRVSA-N
XLogP3.10
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11546837) is (2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(Nc1nccc(C(F)(F)F)n1)(C3)C2.
What is the InChIKey of (2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is SNPAWHZHPNUHSM-AWECNRRVSA-N. The full InChI is InChI=1S/C22H27F3N6O/c23-22(24,25)17-3-4-27-19(29-17)30-21-9-14-6-15(10-21)8-20(7-14,13-21)28-12-18(32)31-5-1-2-16(31)11-26/h3-4,14-16,28H,1-2,5-10,12-13H2,(H,27,29,30)/t14?,15?,16-,20?,21?/m0/s1.
What are the key properties of (2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 448.49 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11546837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).