N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide

C38H42F2N10O4 — CID 58263550

IUPACN-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide
SMILESC=C(Cn1cccn1)C(=O)NCCCCc1cc(CN2CCC(N)CC2)c2c(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ncnn12
InChIInChI=1S/C38H42F2N10O4/c1-25(22-49-16-4-15-44-49)36(52)42-14-3-2-5-31-20-27(23-48-17-12-29(41)13-18-48)35-37(43-24-45-50(31)35)54-33-11-10-30(21-32(33)40)46-38(53)47-34(51)19-26-6-8-28(39)9-7-26/h4,6-11,15-16,20-21,24,29H,1-3,5,12-14,17-19,22-23,41H2,(H,42,52)(H2,46,47,51,53)
InChIKeyMPPYGKADFPNINQ-UHFFFAOYSA-N
MW740.82 g/mol
LogP4.51
Rot. Bonds15

About N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide

N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide (PubChem CID 58263550) has the molecular formula C38H42F2N10O4 and a molecular weight of 740.82 g/mol. Its IUPAC name is N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide
PubChem CID58263550
Molecular FormulaC38H42F2N10O4
Molecular Weight740.82 g/mol
Exact Mass740.34
IUPAC NameN-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide
SMILESC=C(Cn1cccn1)C(=O)NCCCCc1cc(CN2CCC(N)CC2)c2c(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ncnn12
InChIInChI=1S/C38H42F2N10O4/c1-25(22-49-16-4-15-44-49)36(52)42-14-3-2-5-31-20-27(23-48-17-12-29(41)13-18-48)35-37(43-24-45-50(31)35)54-33-11-10-30(21-32(33)40)46-38(53)47-34(51)19-26-6-8-28(39)9-7-26/h4,6-11,15-16,20-21,24,29H,1-3,5,12-14,17-19,22-23,41H2,(H,42,52)(H2,46,47,51,53)
InChIKeyMPPYGKADFPNINQ-UHFFFAOYSA-N
XLogP4.51
TPSA173.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.82
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 58263646
1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea
CID 143163671
N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 58249343
2-(4-fluorophenyl)-N-[[3-fluoro-4-(6-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide;2,2,2-trifluoroacetic acid
CID 172690121
2-(4-aminopiperidin-1-yl)-N-(4-ethoxy-3-fluorophenyl)acetamide
CID 115738459
N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59791979
2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide
CID 21081468
1-[4-[2-[5-[(4-aminopiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
CID 67443027
2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride
CID 25197195
2-(4-fluorophenyl)-N-[[3-fluoro-4-[(3-pyridin-2-yl-4-pyridinyl)oxy]phenyl]carbamoyl]acetamide
CID 70791054
N-[[3-fluoro-4-[[3-(2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 21081474
2-[4-[2-amino-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-3-pyridinyl]phenyl]acetamide
CID 25195743

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide?
The IUPAC name of N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide (CID 58263550) is N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide is C=C(Cn1cccn1)C(=O)NCCCCc1cc(CN2CCC(N)CC2)c2c(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ncnn12.
What is the InChIKey of N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide?
The InChIKey is MPPYGKADFPNINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N10O4/c1-25(22-49-16-4-15-44-49)36(52)42-14-3-2-5-31-20-27(23-48-17-12-29(41)13-18-48)35-37(43-24-45-50(31)35)54-33-11-10-30(21-32(33)40)46-38(53)47-34(51)19-26-6-8-28(39)9-7-26/h4,6-11,15-16,20-21,24,29H,1-3,5,12-14,17-19,22-23,41H2,(H,42,52)(H2,46,47,51,53).
What are the key properties of N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide?
N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide has a molecular weight of 740.82 g/mol, XLogP of 4.51, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide is sourced from PubChem (CID 58263550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).