N-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide

C25H30F3N5O2 — CID 170330759

IUPACN-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide
SMILESCN1CC(=O)NCC1C(=O)N(C)[C@@H](c1ccc(N[C@H]2Cc3ccccc3C2(C)C)cn1)C(F)(F)F
InChIInChI=1S/C25H30F3N5O2/c1-24(2)17-8-6-5-7-15(17)11-20(24)31-16-9-10-18(29-12-16)22(25(26,27)28)33(4)23(35)19-13-30-21(34)14-32(19)3/h5-10,12,19-20,22,31H,11,13-14H2,1-4H3,(H,30,34)/t19?,20-,22-/m0/s1
InChIKeyIBSSAXQUWMBBRE-BXBRYHBFSA-N
MW489.54 g/mol
LogP2.89
Rot. Bonds5

About N-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide

N-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide (PubChem CID 170330759) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide
PubChem CID170330759
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC NameN-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide
SMILESCN1CC(=O)NCC1C(=O)N(C)[C@@H](c1ccc(N[C@H]2Cc3ccccc3C2(C)C)cn1)C(F)(F)F
InChIInChI=1S/C25H30F3N5O2/c1-24(2)17-8-6-5-7-15(17)11-20(24)31-16-9-10-18(29-12-16)22(25(26,27)28)33(4)23(35)19-13-30-21(34)14-32(19)3/h5-10,12,19-20,22,31H,11,13-14H2,1-4H3,(H,30,34)/t19?,20-,22-/m0/s1
InChIKeyIBSSAXQUWMBBRE-BXBRYHBFSA-N
XLogP2.89
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide?
The IUPAC name of N-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide (CID 170330759) is N-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide is CN1CC(=O)NCC1C(=O)N(C)[C@@H](c1ccc(N[C@H]2Cc3ccccc3C2(C)C)cn1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide?
The InChIKey is IBSSAXQUWMBBRE-BXBRYHBFSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-24(2)17-8-6-5-7-15(17)11-20(24)31-16-9-10-18(29-12-16)22(25(26,27)28)33(4)23(35)19-13-30-21(34)14-32(19)3/h5-10,12,19-20,22,31H,11,13-14H2,1-4H3,(H,30,34)/t19?,20-,22-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide?
N-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N,1-dimethyl-5-oxopiperazine-2-carboxamide is sourced from PubChem (CID 170330759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).