2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C33H36FN5O4 — CID 170962977

IUPAC2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1C2N(C(=O)CNC=O)C(C(=O)NCc3cc4cnccc4[nH]3)C[C@]12C.Cc1cccc(Oc2ccc(C)cc2F)c1
InChIInChI=1S/C19H23N5O3.C14H13FO/c1-11-17-19(11,2)6-15(24(17)16(26)9-21-10-25)18(27)22-8-13-5-12-7-20-4-3-14(12)23-13;1-10-4-3-5-12(8-10)16-14-7-6-11(2)9-13(14)15/h3-5,7,10-11,15,17,23H,6,8-9H2,1-2H3,(H,21,25)(H,22,27);3-9H,1-2H3/t11?,15?,17?,19-;/m1./s1
InChIKeyMXQIAZWQPXGNLO-IKRMEYPSSA-N
MW585.68 g/mol
LogP4.79
Rot. Bonds8

About 2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170962977) has the molecular formula C33H36FN5O4 and a molecular weight of 585.68 g/mol. Its IUPAC name is 2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID170962977
Molecular FormulaC33H36FN5O4
Molecular Weight585.68 g/mol
Exact Mass585.28
IUPAC Name2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1C2N(C(=O)CNC=O)C(C(=O)NCc3cc4cnccc4[nH]3)C[C@]12C.Cc1cccc(Oc2ccc(C)cc2F)c1
InChIInChI=1S/C19H23N5O3.C14H13FO/c1-11-17-19(11,2)6-15(24(17)16(26)9-21-10-25)18(27)22-8-13-5-12-7-20-4-3-14(12)23-13;1-10-4-3-5-12(8-10)16-14-7-6-11(2)9-13(14)15/h3-5,7,10-11,15,17,23H,6,8-9H2,1-2H3,(H,21,25)(H,22,27);3-9H,1-2H3/t11?,15?,17?,19-;/m1./s1
InChIKeyMXQIAZWQPXGNLO-IKRMEYPSSA-N
XLogP4.79
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of 2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170962977) is 2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for 2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for 2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC1C2N(C(=O)CNC=O)C(C(=O)NCc3cc4cnccc4[nH]3)C[C@]12C.Cc1cccc(Oc2ccc(C)cc2F)c1.
What is the InChIKey of 2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MXQIAZWQPXGNLO-IKRMEYPSSA-N. The full InChI is InChI=1S/C19H23N5O3.C14H13FO/c1-11-17-19(11,2)6-15(24(17)16(26)9-21-10-25)18(27)22-8-13-5-12-7-20-4-3-14(12)23-13;1-10-4-3-5-12(8-10)16-14-7-6-11(2)9-13(14)15/h3-5,7,10-11,15,17,23H,6,8-9H2,1-2H3,(H,21,25)(H,22,27);3-9H,1-2H3/t11?,15?,17?,19-;/m1./s1.
What are the key properties of 2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 585.68 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-1-(3-methylphenoxy)benzene;(5R)-2-(2-formamidoacetyl)-5,6-dimethyl-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170962977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).