(2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone

C27H32FN5O2 — CID 162748925

IUPAC(2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone
SMILESNc1cc(OC2CC2)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c(C4CCNCC4)cc23)CC1
InChIInChI=1S/C27H32FN5O2/c28-22-15-31-26-21(14-24(32-26)16-5-9-30-10-6-16)25(22)17-7-11-33(12-8-17)27(34)20-4-3-19(13-23(20)29)35-18-1-2-18/h3-4,13-18,30H,1-2,5-12,29H2,(H,31,32)
InChIKeyUWXIEEQBVQMUJB-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.31
Rot. Bonds5

About (2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone

(2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone (PubChem CID 162748925) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is (2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone
PubChem CID162748925
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name(2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone
SMILESNc1cc(OC2CC2)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c(C4CCNCC4)cc23)CC1
InChIInChI=1S/C27H32FN5O2/c28-22-15-31-26-21(14-24(32-26)16-5-9-30-10-6-16)25(22)17-7-11-33(12-8-17)27(34)20-4-3-19(13-23(20)29)35-18-1-2-18/h3-4,13-18,30H,1-2,5-12,29H2,(H,31,32)
InChIKeyUWXIEEQBVQMUJB-UHFFFAOYSA-N
XLogP4.31
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162748949
(4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162748976
(2-amino-4-cyclopropyloxyphenyl)-[4-(6-fluoro-2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone
CID 164921778
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749131
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749175
(4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[(2R)-morpholin-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749185
[3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone
CID 162749099
(4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162748805
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(3S,8S)-13-fluoro-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]methanone
CID 177182765
[2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone
CID 177182876
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-hydroxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone
CID 177182958
[2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone
CID 177183041

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone (CID 162748925) is (2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone is Nc1cc(OC2CC2)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c(C4CCNCC4)cc23)CC1.
What is the InChIKey of (2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone?
The InChIKey is UWXIEEQBVQMUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2/c28-22-15-31-26-21(14-24(32-26)16-5-9-30-10-6-16)25(22)17-7-11-33(12-8-17)27(34)20-4-3-19(13-23(20)29)35-18-1-2-18/h3-4,13-18,30H,1-2,5-12,29H2,(H,31,32).
What are the key properties of (2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone?
(2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone has a molecular weight of 477.58 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 162748925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).