1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one

C26H31FN4O3 — CID 56672053

IUPAC1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2c[nH]c(=O)cc2n1C1CCCCC1
InChIInChI=1S/C26H31FN4O3/c1-16-8-9-18(27)12-22(16)34-26-24(25(33)30-11-10-28-17(2)15-30)20-14-29-23(32)13-21(20)31(26)19-6-4-3-5-7-19/h8-9,12-14,17,19,28H,3-7,10-11,15H2,1-2H3,(H,29,32)/t17-/m0/s1
InChIKeyAKLMVXPTDFTPSA-KRWDZBQOSA-N
MW466.56 g/mol
LogP4.51
Rot. Bonds4

About 1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one

1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one (PubChem CID 56672053) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one.

Molecular Properties

Compound Name1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one
PubChem CID56672053
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2c[nH]c(=O)cc2n1C1CCCCC1
InChIInChI=1S/C26H31FN4O3/c1-16-8-9-18(27)12-22(16)34-26-24(25(33)30-11-10-28-17(2)15-30)20-14-29-23(32)13-21(20)31(26)19-6-4-3-5-7-19/h8-9,12-14,17,19,28H,3-7,10-11,15H2,1-2H3,(H,29,32)/t17-/m0/s1
InChIKeyAKLMVXPTDFTPSA-KRWDZBQOSA-N
XLogP4.51
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one?
The IUPAC name of 1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one (CID 56672053) is 1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one.
What is the SMILES notation for 1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one?
The canonical SMILES for 1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one is Cc1ccc(F)cc1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2c[nH]c(=O)cc2n1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one?
The InChIKey is AKLMVXPTDFTPSA-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-16-8-9-18(27)12-22(16)34-26-24(25(33)30-11-10-28-17(2)15-30)20-14-29-23(32)13-21(20)31(26)19-6-4-3-5-7-19/h8-9,12-14,17,19,28H,3-7,10-11,15H2,1-2H3,(H,29,32)/t17-/m0/s1.
What are the key properties of 1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one?
1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one has a molecular weight of 466.56 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one is sourced from PubChem (CID 56672053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).