2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide

C24H25F6N9O3 — CID 167442413

IUPAC2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide
SMILESC[C@@H](Cn1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)C[C@@H]2CC(N)=O)c1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H25F6N9O3/c1-13(35-17-9-34-36-20(41)19(17)24(28,29)30)10-37-3-2-14(11-37)21(42)39-5-4-38(12-16(39)6-18(31)40)22-32-7-15(8-33-22)23(25,26)27/h2-3,7-9,11,13,16H,4-6,10,12H2,1H3,(H2,31,40)(H2,35,36,41)/t13-,16-/m0/s1
InChIKeyWWEGKKRXGBJOER-BBRMVZONSA-N
MW601.51 g/mol
LogP2.11
Rot. Bonds8

About 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide

2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide (PubChem CID 167442413) has the molecular formula C24H25F6N9O3 and a molecular weight of 601.51 g/mol. Its IUPAC name is 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide
PubChem CID167442413
Molecular FormulaC24H25F6N9O3
Molecular Weight601.51 g/mol
Exact Mass601.20
IUPAC Name2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide
SMILESC[C@@H](Cn1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)C[C@@H]2CC(N)=O)c1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H25F6N9O3/c1-13(35-17-9-34-36-20(41)19(17)24(28,29)30)10-37-3-2-14(11-37)21(42)39-5-4-38(12-16(39)6-18(31)40)22-32-7-15(8-33-22)23(25,26)27/h2-3,7-9,11,13,16H,4-6,10,12H2,1H3,(H2,31,40)(H2,35,36,41)/t13-,16-/m0/s1
InChIKeyWWEGKKRXGBJOER-BBRMVZONSA-N
XLogP2.11
TPSA155.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.51
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide with MolForge

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Related Compounds

methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate
CID 167442375
4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175839669
4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175390409
5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one
CID 167472140
4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175531234
4-[[(2R)-4-[(3S)-2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 157419098
4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219590
N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide
CID 170167857
4-[[(2S)-1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219283
5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one
CID 175531236
5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 159916171
4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219210

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide?
The IUPAC name of 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide (CID 167442413) is 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide.
What is the SMILES notation for 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide?
The canonical SMILES for 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide is C[C@@H](Cn1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)C[C@@H]2CC(N)=O)c1)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide?
The InChIKey is WWEGKKRXGBJOER-BBRMVZONSA-N. The full InChI is InChI=1S/C24H25F6N9O3/c1-13(35-17-9-34-36-20(41)19(17)24(28,29)30)10-37-3-2-14(11-37)21(42)39-5-4-38(12-16(39)6-18(31)40)22-32-7-15(8-33-22)23(25,26)27/h2-3,7-9,11,13,16H,4-6,10,12H2,1H3,(H2,31,40)(H2,35,36,41)/t13-,16-/m0/s1.
What are the key properties of 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide?
2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide has a molecular weight of 601.51 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide is sourced from PubChem (CID 167442413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).