N-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine

C30H33FN4O2 — CID 163679720

IUPACN-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine
SMILESFc1cnc2[nH]c(-c3ccc(OCCN4CCCC4)cc3)cc2c1-c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C30H33FN4O2/c31-27-20-32-30-26(29(27)22-3-7-23(8-4-22)33-24-11-16-36-17-12-24)19-28(34-30)21-5-9-25(10-6-21)37-18-15-35-13-1-2-14-35/h3-10,19-20,24,33H,1-2,11-18H2,(H,32,34)
InChIKeyJJUIRGPXSFDUBD-UHFFFAOYSA-N
MW500.62 g/mol
LogP6.10
Rot. Bonds8

About N-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine

N-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine (PubChem CID 163679720) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine.

Molecular Properties

Compound NameN-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine
PubChem CID163679720
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC NameN-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine
SMILESFc1cnc2[nH]c(-c3ccc(OCCN4CCCC4)cc3)cc2c1-c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C30H33FN4O2/c31-27-20-32-30-26(29(27)22-3-7-23(8-4-22)33-24-11-16-36-17-12-24)19-28(34-30)21-5-9-25(10-6-21)37-18-15-35-13-1-2-14-35/h3-10,19-20,24,33H,1-2,11-18H2,(H,32,34)
InChIKeyJJUIRGPXSFDUBD-UHFFFAOYSA-N
XLogP6.10
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 163955495
2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551942
4-[2-[4-(3-fluoro-4-methylphenyl)phenoxy]ethyl]morpholine
CID 123641546
5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine
CID 71857684
3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 137111319
3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632524
cyclopropyl-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]methanone
CID 10315209
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683600
1-fluoro-2-[4-(2-morpholin-4-ylethoxy)phenyl]hydrazine
CID 87332393
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
CID 138603619
5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine
CID 66766203
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine?
The IUPAC name of N-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine (CID 163679720) is N-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine.
What is the SMILES notation for N-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine?
The canonical SMILES for N-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine is Fc1cnc2[nH]c(-c3ccc(OCCN4CCCC4)cc3)cc2c1-c1ccc(NC2CCOCC2)cc1.
What is the InChIKey of N-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine?
The InChIKey is JJUIRGPXSFDUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2/c31-27-20-32-30-26(29(27)22-3-7-23(8-4-22)33-24-11-16-36-17-12-24)19-28(34-30)21-5-9-25(10-6-21)37-18-15-35-13-1-2-14-35/h3-10,19-20,24,33H,1-2,11-18H2,(H,32,34).
What are the key properties of N-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine?
N-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine has a molecular weight of 500.62 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine is sourced from PubChem (CID 163679720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).