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N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide

C26H32F2N6O2 — CID 168837903

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide
SMILESCC(C)C1CCC(n2cc(NC(=O)n3ccc4ccc(N5C[C@H]6C[C@@H]5CO6)nc43)c(C(F)F)n2)CC1
InChIInChI=1S/C26H32F2N6O2/c1-15(2)16-3-6-18(7-4-16)34-13-21(23(31-34)24(27)28)29-26(35)32-10-9-17-5-8-22(30-25(17)32)33-12-20-11-19(33)14-36-20/h5,8-10,13,15-16,18-20,24H,3-4,6-7,11-12,14H2,1-2H3,(H,29,35)/t16?,18?,19-,20-/m1/s1
InChIKeyDUMUJWYFXJGEHN-PEVDHWGLSA-N
MW498.58 g/mol
LogP5.62
Rot. Bonds5

About N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide

N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide (PubChem CID 168837903) has the molecular formula C26H32F2N6O2 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide
PubChem CID168837903
Molecular FormulaC26H32F2N6O2
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC NameN-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide
SMILESCC(C)C1CCC(n2cc(NC(=O)n3ccc4ccc(N5C[C@H]6C[C@@H]5CO6)nc43)c(C(F)F)n2)CC1
InChIInChI=1S/C26H32F2N6O2/c1-15(2)16-3-6-18(7-4-16)34-13-21(23(31-34)24(27)28)29-26(35)32-10-9-17-5-8-22(30-25(17)32)33-12-20-11-19(33)14-36-20/h5,8-10,13,15-16,18-20,24H,3-4,6-7,11-12,14H2,1-2H3,(H,29,35)/t16?,18?,19-,20-/m1/s1
InChIKeyDUMUJWYFXJGEHN-PEVDHWGLSA-N
XLogP5.62
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide (CID 168837903) is N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide is CC(C)C1CCC(n2cc(NC(=O)n3ccc4ccc(N5C[C@H]6C[C@@H]5CO6)nc43)c(C(F)F)n2)CC1.
What is the InChIKey of N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide?
The InChIKey is DUMUJWYFXJGEHN-PEVDHWGLSA-N. The full InChI is InChI=1S/C26H32F2N6O2/c1-15(2)16-3-6-18(7-4-16)34-13-21(23(31-34)24(27)28)29-26(35)32-10-9-17-5-8-22(30-25(17)32)33-12-20-11-19(33)14-36-20/h5,8-10,13,15-16,18-20,24H,3-4,6-7,11-12,14H2,1-2H3,(H,29,35)/t16?,18?,19-,20-/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide?
N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide is sourced from PubChem (CID 168837903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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