4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid

C45H45F4N7O6 — CID 126689183

IUPAC4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3CCC(F)(F)CC3)c2c1.Cc1onc(NC(=O)O)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C26H25F2N3O3.C19H20F2N4O3/c1-15-23(16(2)34-30-15)20-11-22-24(29-12-20)21(18-3-5-19(6-4-18)25(32)33)14-31(22)13-17-7-9-26(27,28)10-8-17;1-11-16(17(24-28-11)23-18(26)27)13-8-15-14(22-9-13)4-7-25(15)10-12-2-5-19(20,21)6-3-12/h3-6,11-12,14,17H,7-10,13H2,1-2H3,(H,32,33);4,7-9,12H,2-3,5-6,10H2,1H3,(H,23,24)(H,26,27)
InChIKeyNAQZAILPYGKRQI-UHFFFAOYSA-N
MW855.89 g/mol
LogP11.41
Rot. Bonds9

About 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid

4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid (PubChem CID 126689183) has the molecular formula C45H45F4N7O6 and a molecular weight of 855.89 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid.

Molecular Properties

Compound Name4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid
PubChem CID126689183
Molecular FormulaC45H45F4N7O6
Molecular Weight855.89 g/mol
Exact Mass855.34
IUPAC Name4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3CCC(F)(F)CC3)c2c1.Cc1onc(NC(=O)O)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C26H25F2N3O3.C19H20F2N4O3/c1-15-23(16(2)34-30-15)20-11-22-24(29-12-20)21(18-3-5-19(6-4-18)25(32)33)14-31(22)13-17-7-9-26(27,28)10-8-17;1-11-16(17(24-28-11)23-18(26)27)13-8-15-14(22-9-13)4-7-25(15)10-12-2-5-19(20,21)6-3-12/h3-6,11-12,14,17H,7-10,13H2,1-2H3,(H,32,33);4,7-9,12H,2-3,5-6,10H2,1H3,(H,23,24)(H,26,27)
InChIKeyNAQZAILPYGKRQI-UHFFFAOYSA-N
XLogP11.41
TPSA174.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.89
LogP ≤ 511.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid with MolForge

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Related Compounds

CID 90448953
CID 90448953
CID 118060057
CID 118060057
CID 90426474
CID 90426474
CID 137529528
CID 137529528
CID 137529529
CID 137529529
CID 126689208
CID 126689208
CID 118059963
CID 118059963
CID 118059983
CID 118059983
CID 118059467
CID 118059467
CID 90425657
CID 90425657
CID 90426475
CID 90426475
CID 90427277
CID 90427277

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid?
The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid (CID 126689183) is 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid.
What is the SMILES notation for 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid?
The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3CCC(F)(F)CC3)c2c1.Cc1onc(NC(=O)O)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid?
The InChIKey is NAQZAILPYGKRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3.C19H20F2N4O3/c1-15-23(16(2)34-30-15)20-11-22-24(29-12-20)21(18-3-5-19(6-4-18)25(32)33)14-31(22)13-17-7-9-26(27,28)10-8-17;1-11-16(17(24-28-11)23-18(26)27)13-8-15-14(22-9-13)4-7-25(15)10-12-2-5-19(20,21)6-3-12/h3-6,11-12,14,17H,7-10,13H2,1-2H3,(H,32,33);4,7-9,12H,2-3,5-6,10H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid?
4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid has a molecular weight of 855.89 g/mol, XLogP of 11.41, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamic acid is sourced from PubChem (CID 126689183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).