N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-3-(hydroxymethyl)-5-methylthiophene-2-carboxamide

C23H24FN7O2S — CID 178063792

IUPACN-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-3-(hydroxymethyl)-5-methylthiophene-2-carboxamide
SMILESCc1cc(CO)c(C(=O)N[C@@H]2CCCN(c3cc(-c4ccnc(F)c4)n4ncnc(N)c34)C2)s1
InChIInChI=1S/C23H24FN7O2S/c1-13-7-15(11-32)21(34-13)23(33)29-16-3-2-6-30(10-16)18-9-17(14-4-5-26-19(24)8-14)31-20(18)22(25)27-12-28-31/h4-5,7-9,12,16,32H,2-3,6,10-11H2,1H3,(H,29,33)(H2,25,27,28)/t16-/m1/s1
InChIKeyFURBUAHMPZTCTC-MRXNPFEDSA-N
MW481.56 g/mol
LogP2.77
Rot. Bonds5

About N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-3-(hydroxymethyl)-5-methylthiophene-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]-3-(hydroxymethyl)-5-methylthiophene-2-carboxamide (PubChem CID 178063792) has the molecular formula C23H24FN7O2S and a molecular weight of 481.56 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]-3-(hydroxymethyl)-5-methylthiophene-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]-3-(hydroxymethyl)-5-methylthiophene-2-carboxamide
PubChem CID178063792
Molecular FormulaC23H24FN7O2S
Molecular Weight481.56 g/mol
Exact Mass481.17
IUPAC NameN-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-3-(hydroxymethyl)-5-methylthiophene-2-carboxamide
SMILESCc1cc(CO)c(C(=O)N[C@@H]2CCCN(c3cc(-c4ccnc(F)c4)n4ncnc(N)c34)C2)s1
InChIInChI=1S/C23H24FN7O2S/c1-13-7-15(11-32)21(34-13)23(33)29-16-3-2-6-30(10-16)18-9-17(14-4-5-26-19(24)8-14)31-20(18)22(25)27-12-28-31/h4-5,7-9,12,16,32H,2-3,6,10-11H2,1H3,(H,29,33)(H2,25,27,28)/t16-/m1/s1
InChIKeyFURBUAHMPZTCTC-MRXNPFEDSA-N
XLogP2.77
TPSA121.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide
CID 178063928
N-[(3R)-1-[4-amino-7-(2-methoxypyrimidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methyl-4-[4-(2-methylbutan-2-ylamino)cyclohexyl]oxy-1,3-thiazole-5-carboxamide
CID 178063810
N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide
CID 178063945
methyl 3-[4-amino-5-[(3R)-3-[[3-(2-aminoethoxy)-5-(difluoromethyl)thiophene-2-carbonyl]amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,5-dihydropyrrole-1-carboxylate
CID 178063981
N-[(3R)-1-[4-amino-7-(1-methylsulfonyl-2,5-dihydropyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-1,2-thiazole-5-carboxamide
CID 178063820
N-[(3R)-1-[4-amino-7-[6-methoxy-5-(methylcarbamoyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-4-[4-(dimethylamino)cyclohexyl]oxy-2-methyl-1,3-thiazole-5-carboxamide
CID 178063961
tert-butyl 3-[4-[4-amino-5-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]triazol-1-yl]propanoate
CID 178063864
4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3R)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225176
5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178063844
N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide
CID 178063916
4-amino-7-(2-methoxy-4-pyridinyl)-N-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225066
5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide
CID 161430162

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]-3-(hydroxymethyl)-5-methylthiophene-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]-3-(hydroxymethyl)-5-methylthiophene-2-carboxamide (CID 178063792) is N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-3-(hydroxymethyl)-5-methylthiophene-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]-3-(hydroxymethyl)-5-methylthiophene-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]-3-(hydroxymethyl)-5-methylthiophene-2-carboxamide is Cc1cc(CO)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]-3-(hydroxymethyl)-5-methylthiophene-2-carboxamide?
The InChIKey is FURBUAHMPZTCTC-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24FN7O2S/c1-13-7-15(11-32)21(34-13)23(33)29-16-3-2-6-30(10-16)18-9-17(14-4-5-26-19(24)8-14)31-20(18)22(25)27-12-28-31/h4-5,7-9,12,16,32H,2-3,6,10-11H2,1H3,(H,29,33)(H2,25,27,28)/t16-/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]-3-(hydroxymethyl)-5-methylthiophene-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]-3-(hydroxymethyl)-5-methylthiophene-2-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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]-3-(hydroxymethyl)-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 178063792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).