3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile

C24H26N6O — CID 170704857

IUPAC3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
SMILESCOc1cc(-c2cc3c(N4CC5CC[C@@H](C4)N5C4CC(C#N)C4)ccnc3[nH]2)ccn1
InChIInChI=1S/C24H26N6O/c1-31-23-10-16(4-6-26-23)21-11-20-22(5-7-27-24(20)28-21)29-13-17-2-3-18(14-29)30(17)19-8-15(9-19)12-25/h4-7,10-11,15,17-19H,2-3,8-9,13-14H2,1H3,(H,27,28)/t15?,17-,18?,19?/m0/s1
InChIKeyIKASZYFXUDAWPR-BGDKIBOASA-N
MW414.51 g/mol
LogP3.59
Rot. Bonds4

About 3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile

3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile (PubChem CID 170704857) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
PubChem CID170704857
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
SMILESCOc1cc(-c2cc3c(N4CC5CC[C@@H](C4)N5C4CC(C#N)C4)ccnc3[nH]2)ccn1
InChIInChI=1S/C24H26N6O/c1-31-23-10-16(4-6-26-23)21-11-20-22(5-7-27-24(20)28-21)29-13-17-2-3-18(14-29)30(17)19-8-15(9-19)12-25/h4-7,10-11,15,17-19H,2-3,8-9,13-14H2,1H3,(H,27,28)/t15?,17-,18?,19?/m0/s1
InChIKeyIKASZYFXUDAWPR-BGDKIBOASA-N
XLogP3.59
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile with MolForge

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Related Compounds

4-[(5S)-8-cyclobutyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 170704869
[(1S,2R)-2-fluorocyclopropyl]-[3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 167161432
4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118413894
3-[(5R)-3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
CID 175983100
cyclopropyl-[4-[2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569970
methyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570202
[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 167161431
2-methoxy-4-(1H-pyrazol-5-yl)pyridine
CID 130977878
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide
CID 162690614
8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazine;hydrochloride
CID 164572977
cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570026
cyclopropyl-[4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138570476

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile (CID 170704857) is 3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile is COc1cc(-c2cc3c(N4CC5CC[C@@H](C4)N5C4CC(C#N)C4)ccnc3[nH]2)ccn1.
What is the InChIKey of 3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
The InChIKey is IKASZYFXUDAWPR-BGDKIBOASA-N. The full InChI is InChI=1S/C24H26N6O/c1-31-23-10-16(4-6-26-23)21-11-20-22(5-7-27-24(20)28-21)29-13-17-2-3-18(14-29)30(17)19-8-15(9-19)12-25/h4-7,10-11,15,17-19H,2-3,8-9,13-14H2,1H3,(H,27,28)/t15?,17-,18?,19?/m0/s1.
What are the key properties of 3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile has a molecular weight of 414.51 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 170704857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).