methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C50H52F2N12O6 — CID 145015049

IUPACmethyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cc3c(N4CC(C)(C(=O)NCc5ccc(F)c(COC(=O)N6CC=C(c7cc8c(N9CC(C(=O)N[C@@H](C)c%10ccc(F)cc%10)C9)ncnn8c7)CC6)c5)C4)ncnn3c2)CC1
InChIInChI=1S/C50H52F2N12O6/c1-31(33-5-7-40(51)8-6-33)58-46(65)39-22-61(23-39)44-42-19-36(24-63(42)56-29-54-44)35-12-16-60(17-13-35)49(68)70-26-38-18-32(4-9-41(38)52)21-53-47(66)50(2)27-62(28-50)45-43-20-37(25-64(43)57-30-55-45)34-10-14-59(15-11-34)48(67)69-3/h4-10,12,18-20,24-25,29-31,39H,11,13-17,21-23,26-28H2,1-3H3,(H,53,66)(H,58,65)/t31-/m0/s1
InChIKeyWVMHHGZFTUZWKS-HKBQPEDESA-N
MW955.04 g/mol
LogP5.79
Rot. Bonds12

About methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 145015049) has the molecular formula C50H52F2N12O6 and a molecular weight of 955.04 g/mol. Its IUPAC name is methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID145015049
Molecular FormulaC50H52F2N12O6
Molecular Weight955.04 g/mol
Exact Mass954.41
IUPAC Namemethyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cc3c(N4CC(C)(C(=O)NCc5ccc(F)c(COC(=O)N6CC=C(c7cc8c(N9CC(C(=O)N[C@@H](C)c%10ccc(F)cc%10)C9)ncnn8c7)CC6)c5)C4)ncnn3c2)CC1
InChIInChI=1S/C50H52F2N12O6/c1-31(33-5-7-40(51)8-6-33)58-46(65)39-22-61(23-39)44-42-19-36(24-63(42)56-29-54-44)35-12-16-60(17-13-35)49(68)70-26-38-18-32(4-9-41(38)52)21-53-47(66)50(2)27-62(28-50)45-43-20-37(25-64(43)57-30-55-45)34-10-14-59(15-11-34)48(67)69-3/h4-10,12,18-20,24-25,29-31,39H,11,13-17,21-23,26-28H2,1-3H3,(H,53,66)(H,58,65)/t31-/m0/s1
InChIKeyWVMHHGZFTUZWKS-HKBQPEDESA-N
XLogP5.79
TPSA184.14 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.04
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 145015049) is methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1CC=C(c2cc3c(N4CC(C)(C(=O)NCc5ccc(F)c(COC(=O)N6CC=C(c7cc8c(N9CC(C(=O)N[C@@H](C)c%10ccc(F)cc%10)C9)ncnn8c7)CC6)c5)C4)ncnn3c2)CC1.
What is the InChIKey of methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WVMHHGZFTUZWKS-HKBQPEDESA-N. The full InChI is InChI=1S/C50H52F2N12O6/c1-31(33-5-7-40(51)8-6-33)58-46(65)39-22-61(23-39)44-42-19-36(24-63(42)56-29-54-44)35-12-16-60(17-13-35)49(68)70-26-38-18-32(4-9-41(38)52)21-53-47(66)50(2)27-62(28-50)45-43-20-37(25-64(43)57-30-55-45)34-10-14-59(15-11-34)48(67)69-3/h4-10,12,18-20,24-25,29-31,39H,11,13-17,21-23,26-28H2,1-3H3,(H,53,66)(H,58,65)/t31-/m0/s1.
What are the key properties of methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 955.04 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 145015049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).