3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine

C24H27ClN6O — CID 170270223

IUPAC3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine
SMILESCCn1cc(Cc2cn(C)nc2-c2ccc(C)cc2[C@@H](C)Oc2cccnc2N)c(Cl)n1
InChIInChI=1S/C24H27ClN6O/c1-5-31-14-18(23(25)29-31)12-17-13-30(4)28-22(17)19-9-8-15(2)11-20(19)16(3)32-21-7-6-10-27-24(21)26/h6-11,13-14,16H,5,12H2,1-4H3,(H2,26,27)/t16-/m1/s1
InChIKeySMBKBHWODHHXSQ-MRXNPFEDSA-N
MW450.97 g/mol
LogP4.97
Rot. Bonds7

About 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine

3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine (PubChem CID 170270223) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine
PubChem CID170270223
Molecular FormulaC24H27ClN6O
Molecular Weight450.97 g/mol
Exact Mass450.19
IUPAC Name3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine
SMILESCCn1cc(Cc2cn(C)nc2-c2ccc(C)cc2[C@@H](C)Oc2cccnc2N)c(Cl)n1
InChIInChI=1S/C24H27ClN6O/c1-5-31-14-18(23(25)29-31)12-17-13-30(4)28-22(17)19-9-8-15(2)11-20(19)16(3)32-21-7-6-10-27-24(21)26/h6-11,13-14,16H,5,12H2,1-4H3,(H2,26,27)/t16-/m1/s1
InChIKeySMBKBHWODHHXSQ-MRXNPFEDSA-N
XLogP4.97
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine (CID 170270223) is 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine is CCn1cc(Cc2cn(C)nc2-c2ccc(C)cc2[C@@H](C)Oc2cccnc2N)c(Cl)n1.
What is the InChIKey of 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine?
The InChIKey is SMBKBHWODHHXSQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27ClN6O/c1-5-31-14-18(23(25)29-31)12-17-13-30(4)28-22(17)19-9-8-15(2)11-20(19)16(3)32-21-7-6-10-27-24(21)26/h6-11,13-14,16H,5,12H2,1-4H3,(H2,26,27)/t16-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine?
3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine has a molecular weight of 450.97 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-methylphenyl]ethoxy]pyridin-2-amine is sourced from PubChem (CID 170270223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).