tert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate

C24H28ClFN6O2 — CID 178114629

IUPACtert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate
SMILESCC#Cc1c(C[C@H](CF)NC(=O)OC(C)(C)C)c(C)c2c(NCc3ccncc3)nc(Cl)nn12
InChIInChI=1S/C24H28ClFN6O2/c1-6-7-19-18(12-17(13-26)29-23(33)34-24(3,4)5)15(2)20-21(30-22(25)31-32(19)20)28-14-16-8-10-27-11-9-16/h8-11,17H,12-14H2,1-5H3,(H,29,33)(H,28,30,31)/t17-/m1/s1
InChIKeyGJQFJDPVNNJUKH-QGZVFWFLSA-N
MW486.98 g/mol
LogP4.47
Rot. Bonds7

About tert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate (PubChem CID 178114629) has the molecular formula C24H28ClFN6O2 and a molecular weight of 486.98 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate
PubChem CID178114629
Molecular FormulaC24H28ClFN6O2
Molecular Weight486.98 g/mol
Exact Mass486.19
IUPAC Nametert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate
SMILESCC#Cc1c(C[C@H](CF)NC(=O)OC(C)(C)C)c(C)c2c(NCc3ccncc3)nc(Cl)nn12
InChIInChI=1S/C24H28ClFN6O2/c1-6-7-19-18(12-17(13-26)29-23(33)34-24(3,4)5)15(2)20-21(30-22(25)31-32(19)20)28-14-16-8-10-27-11-9-16/h8-11,17H,12-14H2,1-5H3,(H,29,33)(H,28,30,31)/t17-/m1/s1
InChIKeyGJQFJDPVNNJUKH-QGZVFWFLSA-N
XLogP4.47
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R,3S)-1-[7-bromo-2-chloro-4-[(3-fluoro-4-pyridinyl)methylamino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 178114678
tert-butyl N-[1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 107250270
tert-butyl N-[(2R,3S)-1-[7-bromo-2-chloro-5-fluoro-4-(thiophen-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 178114123
tert-butyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 14774475
tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate
CID 10590385
6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114606
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896
tert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate
CID 134481044
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-pyridin-4-ylethyl]carbamate
CID 10587696
(3R)-4-(3,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009785
tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate
CID 107240932
tert-butyl N-[2-chloro-6-[(2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate
CID 178114642

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate (CID 178114629) is tert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate is CC#Cc1c(C[C@H](CF)NC(=O)OC(C)(C)C)c(C)c2c(NCc3ccncc3)nc(Cl)nn12.
What is the InChIKey of tert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate?
The InChIKey is GJQFJDPVNNJUKH-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28ClFN6O2/c1-6-7-19-18(12-17(13-26)29-23(33)34-24(3,4)5)15(2)20-21(30-22(25)31-32(19)20)28-14-16-8-10-27-11-9-16/h8-11,17H,12-14H2,1-5H3,(H,29,33)(H,28,30,31)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate has a molecular weight of 486.98 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate is sourced from PubChem (CID 178114629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).