(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone

C25H26F3N5O — CID 44814541

IUPAC(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)C[C@@H](c2ccccc2)N1
InChIInChI=1S/C25H26F3N5O/c1-15(2)19-13-33(14-20(31-19)16-7-4-3-5-8-16)21-11-10-18(25(26,27)28)22(32-21)23(34)17-9-6-12-30-24(17)29/h3-12,15,19-20,31H,13-14H2,1-2H3,(H2,29,30)/t19-,20+/m1/s1
InChIKeyNSKXMTFYSDAMHF-UXHICEINSA-N
MW469.51 g/mol
LogP4.48
Rot. Bonds5

About (2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone

(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 44814541) has the molecular formula C25H26F3N5O and a molecular weight of 469.51 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID44814541
Molecular FormulaC25H26F3N5O
Molecular Weight469.51 g/mol
Exact Mass469.21
IUPAC Name(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)C[C@@H](c2ccccc2)N1
InChIInChI=1S/C25H26F3N5O/c1-15(2)19-13-33(14-20(31-19)16-7-4-3-5-8-16)21-11-10-18(25(26,27)28)22(32-21)23(34)17-9-6-12-30-24(17)29/h3-12,15,19-20,31H,13-14H2,1-2H3,(H2,29,30)/t19-,20+/m1/s1
InChIKeyNSKXMTFYSDAMHF-UXHICEINSA-N
XLogP4.48
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 44814541) is (2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is CC(C)[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)C[C@@H](c2ccccc2)N1.
What is the InChIKey of (2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is NSKXMTFYSDAMHF-UXHICEINSA-N. The full InChI is InChI=1S/C25H26F3N5O/c1-15(2)19-13-33(14-20(31-19)16-7-4-3-5-8-16)21-11-10-18(25(26,27)28)22(32-21)23(34)17-9-6-12-30-24(17)29/h3-12,15,19-20,31H,13-14H2,1-2H3,(H2,29,30)/t19-,20+/m1/s1.
What are the key properties of (2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
(2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 469.51 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-pyridinyl)-[6-[(3R,5S)-3-phenyl-5-propan-2-ylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 44814541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).