N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide

C29H35FN8O3S — CID 178063870

IUPACN-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide
SMILESCc1cc(COCCN2CCOCC2)c(C(=O)N[C@@H]2CCCN(c3cc(-c4ccnc(F)c4)n4ncnc(N)c34)C2)s1
InChIInChI=1S/C29H35FN8O3S/c1-19-13-21(17-41-12-9-36-7-10-40-11-8-36)27(42-19)29(39)35-22-3-2-6-37(16-22)24-15-23(20-4-5-32-25(30)14-20)38-26(24)28(31)33-18-34-38/h4-5,13-15,18,22H,2-3,6-12,16-17H2,1H3,(H,35,39)(H2,31,33,34)/t22-/m1/s1
InChIKeyQIMCLRHMNRQYKK-JOCHJYFZSA-N
MW594.72 g/mol
LogP3.13
Rot. Bonds9

About N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide

N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide (PubChem CID 178063870) has the molecular formula C29H35FN8O3S and a molecular weight of 594.72 g/mol. Its IUPAC name is N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide
PubChem CID178063870
Molecular FormulaC29H35FN8O3S
Molecular Weight594.72 g/mol
Exact Mass594.25
IUPAC NameN-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide
SMILESCc1cc(COCCN2CCOCC2)c(C(=O)N[C@@H]2CCCN(c3cc(-c4ccnc(F)c4)n4ncnc(N)c34)C2)s1
InChIInChI=1S/C29H35FN8O3S/c1-19-13-21(17-41-12-9-36-7-10-40-11-8-36)27(42-19)29(39)35-22-3-2-6-37(16-22)24-15-23(20-4-5-32-25(30)14-20)38-26(24)28(31)33-18-34-38/h4-5,13-15,18,22H,2-3,6-12,16-17H2,1H3,(H,35,39)(H2,31,33,34)/t22-/m1/s1
InChIKeyQIMCLRHMNRQYKK-JOCHJYFZSA-N
XLogP3.13
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide with MolForge

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Related Compounds

US10100058, Example 211
CID 134539877
US10100058, Example 293
CID 134539456
US10100058, Example 223
CID 134539602
US10100058, Example 222
CID 134539618
US10100058, Example 352
CID 134539721
US10100058, Example 350
CID 134540107
2-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]thiophene-2,5-dicarboxamide
CID 44192862
5-[5-Fluoro-2-(hydroxymethyl)-3-(8-(5-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenyl]-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-one
CID 71557132
N-[[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 118139288
N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide
CID 126598015
N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide
CID 126598021
N-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide
CID 126598025

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide?
The IUPAC name of N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide (CID 178063870) is N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide is Cc1cc(COCCN2CCOCC2)c(C(=O)N[C@@H]2CCCN(c3cc(-c4ccnc(F)c4)n4ncnc(N)c34)C2)s1.
What is the InChIKey of N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide?
The InChIKey is QIMCLRHMNRQYKK-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H35FN8O3S/c1-19-13-21(17-41-12-9-36-7-10-40-11-8-36)27(42-19)29(39)35-22-3-2-6-37(16-22)24-15-23(20-4-5-32-25(30)14-20)38-26(24)28(31)33-18-34-38/h4-5,13-15,18,22H,2-3,6-12,16-17H2,1H3,(H,35,39)(H2,31,33,34)/t22-/m1/s1.
What are the key properties of N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide?
N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide has a molecular weight of 594.72 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-(2-morpholin-4-ylethoxymethyl)thiophene-2-carboxamide is sourced from PubChem (CID 178063870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).