methyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate

C29H28FN7O3 — CID 168831937

IUPACmethyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3c(C)nn(-c4cncc(F)c4)c3C)cc(N3CCOC[C@H]3C)n2)c2cc[nH]c2c1
InChIInChI=1S/C29H28FN7O3/c1-16-15-40-8-7-36(16)26-12-25(27-17(2)35-37(18(27)3)21-11-20(30)13-31-14-21)33-28(34-26)23-9-19(29(38)39-4)10-24-22(23)5-6-32-24/h5-6,9-14,16,32H,7-8,15H2,1-4H3/t16-/m1/s1
InChIKeyPYHAVZCILTVCPK-MRXNPFEDSA-N
MW541.59 g/mol
LogP4.64
Rot. Bonds5

About methyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate

methyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate (PubChem CID 168831937) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is methyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate
PubChem CID168831937
Molecular FormulaC29H28FN7O3
Molecular Weight541.59 g/mol
Exact Mass541.22
IUPAC Namemethyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3c(C)nn(-c4cncc(F)c4)c3C)cc(N3CCOC[C@H]3C)n2)c2cc[nH]c2c1
InChIInChI=1S/C29H28FN7O3/c1-16-15-40-8-7-36(16)26-12-25(27-17(2)35-37(18(27)3)21-11-20(30)13-31-14-21)33-28(34-26)23-9-19(29(38)39-4)10-24-22(23)5-6-32-24/h5-6,9-14,16,32H,7-8,15H2,1-4H3/t16-/m1/s1
InChIKeyPYHAVZCILTVCPK-MRXNPFEDSA-N
XLogP4.64
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate (CID 168831937) is methyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate is COC(=O)c1cc(-c2nc(-c3c(C)nn(-c4cncc(F)c4)c3C)cc(N3CCOC[C@H]3C)n2)c2cc[nH]c2c1.
What is the InChIKey of methyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate?
The InChIKey is PYHAVZCILTVCPK-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-16-15-40-8-7-36(16)26-12-25(27-17(2)35-37(18(27)3)21-11-20(30)13-31-14-21)33-28(34-26)23-9-19(29(38)39-4)10-24-22(23)5-6-32-24/h5-6,9-14,16,32H,7-8,15H2,1-4H3/t16-/m1/s1.
What are the key properties of methyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate?
methyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate has a molecular weight of 541.59 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 168831937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).