4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid

C25H28F3N7O5 — CID 175492383

IUPAC4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid
SMILESCOC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CC4CCN(C(=O)O)CC4)cn3n2)cn1
InChIInChI=1S/C25H28F3N7O5/c1-39-23(36)30-20-12-18(25(26,27)28)17(13-29-20)21-31-22(33-6-8-40-9-7-33)19-11-16(14-35(19)32-21)10-15-2-4-34(5-3-15)24(37)38/h11-15H,2-10H2,1H3,(H,37,38)(H,29,30,36)
InChIKeySCQVHPBHITVZGU-UHFFFAOYSA-N
MW563.54 g/mol
LogP3.76
Rot. Bonds5

About 4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid

4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 175492383) has the molecular formula C25H28F3N7O5 and a molecular weight of 563.54 g/mol. Its IUPAC name is 4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid
PubChem CID175492383
Molecular FormulaC25H28F3N7O5
Molecular Weight563.54 g/mol
Exact Mass563.21
IUPAC Name4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid
SMILESCOC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CC4CCN(C(=O)O)CC4)cn3n2)cn1
InChIInChI=1S/C25H28F3N7O5/c1-39-23(36)30-20-12-18(25(26,27)28)17(13-29-20)21-31-22(33-6-8-40-9-7-33)19-11-16(14-35(19)32-21)10-15-2-4-34(5-3-15)24(37)38/h11-15H,2-10H2,1H3,(H,37,38)(H,29,30,36)
InChIKeySCQVHPBHITVZGU-UHFFFAOYSA-N
XLogP3.76
TPSA134.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

ethyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 118084846
methyl N-[5-[4-morpholin-4-yl-6-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 165136059
methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 165135989
methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 174359394
ethyl N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 72549796
methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 72550014
1-methyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea
CID 162666109
ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 167209835
N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
CID 162645185
N-[5-[4-morpholin-4-yl-6-[[4-[(Z)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide
CID 164979516
methyl N-[5-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 165136020
1-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea
CID 174359420

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid (CID 175492383) is 4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid is COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CC4CCN(C(=O)O)CC4)cn3n2)cn1.
What is the InChIKey of 4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid?
The InChIKey is SCQVHPBHITVZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O5/c1-39-23(36)30-20-12-18(25(26,27)28)17(13-29-20)21-31-22(33-6-8-40-9-7-33)19-11-16(14-35(19)32-21)10-15-2-4-34(5-3-15)24(37)38/h11-15H,2-10H2,1H3,(H,37,38)(H,29,30,36).
What are the key properties of 4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid?
4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 563.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175492383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).