methyl N-[(3R,4S)-1-[2-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(methylamino)phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamate

C25H30ClF2N11O2 — CID 130371831

About methyl N-[(3R,4S)-1-[2-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(methylamino)phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamate

methyl N-[(3R,4S)-1-[2-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(methylamino)phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamate (PubChem CID 130371831) has the molecular formula C25H30ClF2N11O2 and a molecular weight of 590.04 g/mol. Its IUPAC name is methyl N-[(3R,4S)-1-[2-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(methylamino)phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R,4S)-1-[2-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(methylamino)phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamate
• PubChem CID: 130371831
• Molecular Formula: C25H30ClF2N11O2
• Molecular Weight: 590.04 g/mol
• Exact Mass: 589.22
• IUPAC Name: methyl N-[(3R,4S)-1-[2-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(methylamino)phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamate
• SMILES: CNc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CC[C@H](NC(=O)OC)[C@H](NCC(F)F)C2)c1
• InChI: InChI=1S/C25H30ClF2N11O2/c1-30-14-7-17(34-24-36-22(33-13-3-4-13)23-32-10-15(9-29)39(23)37-24)21(26)19(8-14)38-6-5-16(35-25(40)41-2)18(12-38)31-11-20(27)28/h7-8,10,13,16,18,20,30-31H,3-6,11-12H2,1-2H3,(H,35,40)(H2,33,34,36,37)/t16-,18+/m0/s1
• InChIKey: PQFPLTVARAGHOW-FUHWJXTLSA-N
• XLogP: 3.17
• TPSA: 156.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.04
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S)-1-[2-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(methylamino)phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamate?

The IUPAC name of methyl N-[(3R,4S)-1-[2-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(methylamino)phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamate (CID 130371831) is methyl N-[(3R,4S)-1-[2-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(methylamino)phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamate.

What is the SMILES notation for methyl N-[(3R,4S)-1-[2-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(methylamino)phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamate?

The canonical SMILES for methyl N-[(3R,4S)-1-[2-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(methylamino)phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamate is CNc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CC[C@H](NC(=O)OC)[C@H](NCC(F)F)C2)c1.

What is the InChIKey of methyl N-[(3R,4S)-1-[2-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(methylamino)phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamate?

The InChIKey is PQFPLTVARAGHOW-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H30ClF2N11O2/c1-30-14-7-17(34-24-36-22(33-13-3-4-13)23-32-10-15(9-29)39(23)37-24)21(26)19(8-14)38-6-5-16(35-25(40)41-2)18(12-38)31-11-20(27)28/h7-8,10,13,16,18,20,30-31H,3-6,11-12H2,1-2H3,(H,35,40)(H2,33,34,36,37)/t16-,18+/m0/s1.

What are the key properties of methyl N-[(3R,4S)-1-[2-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(methylamino)phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamate?

methyl N-[(3R,4S)-1-[2-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(methylamino)phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamate has a molecular weight of 590.04 g/mol, XLogP of 3.17, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R,4S)-1-[2-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(methylamino)phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamate is sourced from PubChem (CID 130371831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).