N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide

C30H33FN4O2 — CID 59732474

IUPACN-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide
SMILESCCOc1ccc(Cc2cc3cc(N(C)C(=O)c4ccccc4F)cnc3n2CC2CCCCC2)nc1
InChIInChI=1S/C30H33FN4O2/c1-3-37-26-14-13-23(32-19-26)17-24-15-22-16-25(34(2)30(36)27-11-7-8-12-28(27)31)18-33-29(22)35(24)20-21-9-5-4-6-10-21/h7-8,11-16,18-19,21H,3-6,9-10,17,20H2,1-2H3
InChIKeyDFRDJHRYPOEZSD-UHFFFAOYSA-N
MW500.62 g/mol
LogP6.42
Rot. Bonds8

About N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide

N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide (PubChem CID 59732474) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide
PubChem CID59732474
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC NameN-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide
SMILESCCOc1ccc(Cc2cc3cc(N(C)C(=O)c4ccccc4F)cnc3n2CC2CCCCC2)nc1
InChIInChI=1S/C30H33FN4O2/c1-3-37-26-14-13-23(32-19-26)17-24-15-22-16-25(34(2)30(36)27-11-7-8-12-28(27)31)18-33-29(22)35(24)20-21-9-5-4-6-10-21/h7-8,11-16,18-19,21H,3-6,9-10,17,20H2,1-2H3
InChIKeyDFRDJHRYPOEZSD-UHFFFAOYSA-N
XLogP6.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide (CID 59732474) is N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide is CCOc1ccc(Cc2cc3cc(N(C)C(=O)c4ccccc4F)cnc3n2CC2CCCCC2)nc1.
What is the InChIKey of N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is DFRDJHRYPOEZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-3-37-26-14-13-23(32-19-26)17-24-15-22-16-25(34(2)30(36)27-11-7-8-12-28(27)31)18-33-29(22)35(24)20-21-9-5-4-6-10-21/h7-8,11-16,18-19,21H,3-6,9-10,17,20H2,1-2H3.
What are the key properties of N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide?
N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 500.62 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 59732474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).