[2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid

C26H31FN8O3 — CID 175589535

IUPAC[2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid
SMILESCC(C)N(C)c1cc2c(c(CN(C)C(=O)O)n1)CN(c1cccc(-c3nnc4n3[C@@H](CF)C[C@H]4C)n1)C2=O
InChIInChI=1S/C26H31FN8O3/c1-14(2)33(5)22-10-17-18(20(29-22)13-32(4)26(37)38)12-34(25(17)36)21-8-6-7-19(28-21)24-31-30-23-15(3)9-16(11-27)35(23)24/h6-8,10,14-16H,9,11-13H2,1-5H3,(H,37,38)/t15-,16-/m1/s1
InChIKeyGMEIRKOTJBTKQV-HZPDHXFCSA-N
MW522.59 g/mol
LogP3.87
Rot. Bonds7

About [2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid

[2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid (PubChem CID 175589535) has the molecular formula C26H31FN8O3 and a molecular weight of 522.59 g/mol. Its IUPAC name is [2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid
PubChem CID175589535
Molecular FormulaC26H31FN8O3
Molecular Weight522.59 g/mol
Exact Mass522.25
IUPAC Name[2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid
SMILESCC(C)N(C)c1cc2c(c(CN(C)C(=O)O)n1)CN(c1cccc(-c3nnc4n3[C@@H](CF)C[C@H]4C)n1)C2=O
InChIInChI=1S/C26H31FN8O3/c1-14(2)33(5)22-10-17-18(20(29-22)13-32(4)26(37)38)12-34(25(17)36)21-8-6-7-19(28-21)24-31-30-23-15(3)9-16(11-27)35(23)24/h6-8,10,14-16H,9,11-13H2,1-5H3,(H,37,38)/t15-,16-/m1/s1
InChIKeyGMEIRKOTJBTKQV-HZPDHXFCSA-N
XLogP3.87
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid?
The IUPAC name of [2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid (CID 175589535) is [2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid?
The canonical SMILES for [2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid is CC(C)N(C)c1cc2c(c(CN(C)C(=O)O)n1)CN(c1cccc(-c3nnc4n3[C@@H](CF)C[C@H]4C)n1)C2=O.
What is the InChIKey of [2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid?
The InChIKey is GMEIRKOTJBTKQV-HZPDHXFCSA-N. The full InChI is InChI=1S/C26H31FN8O3/c1-14(2)33(5)22-10-17-18(20(29-22)13-32(4)26(37)38)12-34(25(17)36)21-8-6-7-19(28-21)24-31-30-23-15(3)9-16(11-27)35(23)24/h6-8,10,14-16H,9,11-13H2,1-5H3,(H,37,38)/t15-,16-/m1/s1.
What are the key properties of [2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid?
[2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid has a molecular weight of 522.59 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[(5R,7R)-5-(fluoromethyl)-7-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 175589535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).