3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine

C27H26Cl2FN7O — CID 171517435

IUPAC3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine
SMILESC[C@H](Oc1cc(-c2cnn(-c3cccc(N4C[C@@H]5C[C@H]4CN5C)n3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H26Cl2FN7O/c1-15(25-20(28)6-7-21(30)26(25)29)38-22-8-16(10-32-27(22)31)17-11-33-37(12-17)24-5-3-4-23(34-24)36-14-18-9-19(36)13-35(18)2/h3-8,10-12,15,18-19H,9,13-14H2,1-2H3,(H2,31,32)/t15-,18-,19-/m0/s1
InChIKeyFPBVAWXJDULUJN-SNRMKQJTSA-N
MW554.46 g/mol
LogP5.39
Rot. Bonds6

About 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine

3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 171517435) has the molecular formula C27H26Cl2FN7O and a molecular weight of 554.46 g/mol. Its IUPAC name is 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine
PubChem CID171517435
Molecular FormulaC27H26Cl2FN7O
Molecular Weight554.46 g/mol
Exact Mass553.16
IUPAC Name3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine
SMILESC[C@H](Oc1cc(-c2cnn(-c3cccc(N4C[C@@H]5C[C@H]4CN5C)n3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H26Cl2FN7O/c1-15(25-20(28)6-7-21(30)26(25)29)38-22-8-16(10-32-27(22)31)17-11-33-37(12-17)24-5-3-4-23(34-24)36-14-18-9-19(36)13-35(18)2/h3-8,10-12,15,18-19H,9,13-14H2,1-2H3,(H2,31,32)/t15-,18-,19-/m0/s1
InChIKeyFPBVAWXJDULUJN-SNRMKQJTSA-N
XLogP5.39
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine (CID 171517435) is 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine is C[C@H](Oc1cc(-c2cnn(-c3cccc(N4C[C@@H]5C[C@H]4CN5C)n3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine?
The InChIKey is FPBVAWXJDULUJN-SNRMKQJTSA-N. The full InChI is InChI=1S/C27H26Cl2FN7O/c1-15(25-20(28)6-7-21(30)26(25)29)38-22-8-16(10-32-27(22)31)17-11-33-37(12-17)24-5-3-4-23(34-24)36-14-18-9-19(36)13-35(18)2/h3-8,10-12,15,18-19H,9,13-14H2,1-2H3,(H2,31,32)/t15-,18-,19-/m0/s1.
What are the key properties of 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine?
3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 554.46 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 171517435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).