6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine

C20H20ClF4N5O — CID 170449095

IUPAC6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCc1[nH]nc(Cl)c1NCc1cc(F)c(-c2ccc(C(F)(F)F)c(N)n2)cc1OC(C)C
InChIInChI=1S/C20H20ClF4N5O/c1-9(2)31-16-7-12(15-5-4-13(19(26)28-15)20(23,24)25)14(22)6-11(16)8-27-17-10(3)29-30-18(17)21/h4-7,9,27H,8H2,1-3H3,(H2,26,28)(H,29,30)
InChIKeyUGIVMCVQQABBBR-UHFFFAOYSA-N
MW457.86 g/mol
LogP5.57
Rot. Bonds6

About 6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine

6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 170449095) has the molecular formula C20H20ClF4N5O and a molecular weight of 457.86 g/mol. Its IUPAC name is 6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID170449095
Molecular FormulaC20H20ClF4N5O
Molecular Weight457.86 g/mol
Exact Mass457.13
IUPAC Name6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCc1[nH]nc(Cl)c1NCc1cc(F)c(-c2ccc(C(F)(F)F)c(N)n2)cc1OC(C)C
InChIInChI=1S/C20H20ClF4N5O/c1-9(2)31-16-7-12(15-5-4-13(19(26)28-15)20(23,24)25)14(22)6-11(16)8-27-17-10(3)29-30-18(17)21/h4-7,9,27H,8H2,1-3H3,(H2,26,28)(H,29,30)
InChIKeyUGIVMCVQQABBBR-UHFFFAOYSA-N
XLogP5.57
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.86
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine (CID 170449095) is 6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine is Cc1[nH]nc(Cl)c1NCc1cc(F)c(-c2ccc(C(F)(F)F)c(N)n2)cc1OC(C)C.
What is the InChIKey of 6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is UGIVMCVQQABBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF4N5O/c1-9(2)31-16-7-12(15-5-4-13(19(26)28-15)20(23,24)25)14(22)6-11(16)8-27-17-10(3)29-30-18(17)21/h4-7,9,27H,8H2,1-3H3,(H2,26,28)(H,29,30).
What are the key properties of 6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine?
6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 457.86 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(3-chloro-5-methyl-1H-pyrazol-4-yl)amino]methyl]-2-fluoro-5-propan-2-yloxyphenyl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170449095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).