N-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine

C33H35ClF3N5O2 — CID 170696784

IUPACN-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine
SMILESCNCc1ccc(-c2nccc(-c3cccc4c3CCC[C@@H]4Nc3nc(OC)c(CNC)cc3C(F)(F)F)c2Cl)cc1OC
InChIInChI=1S/C33H35ClF3N5O2/c1-38-17-20-12-11-19(16-28(20)43-3)30-29(34)25(13-14-40-30)23-7-5-9-24-22(23)8-6-10-27(24)41-31-26(33(35,36)37)15-21(18-39-2)32(42-31)44-4/h5,7,9,11-16,27,38-39H,6,8,10,17-18H2,1-4H3,(H,41,42)/t27-/m0/s1
InChIKeyOBHWVLKOTBWIQD-MHZLTWQESA-N
MW626.12 g/mol
LogP7.43
Rot. Bonds10

About N-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine

N-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 170696784) has the molecular formula C33H35ClF3N5O2 and a molecular weight of 626.12 g/mol. Its IUPAC name is N-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine
PubChem CID170696784
Molecular FormulaC33H35ClF3N5O2
Molecular Weight626.12 g/mol
Exact Mass625.24
IUPAC NameN-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine
SMILESCNCc1ccc(-c2nccc(-c3cccc4c3CCC[C@@H]4Nc3nc(OC)c(CNC)cc3C(F)(F)F)c2Cl)cc1OC
InChIInChI=1S/C33H35ClF3N5O2/c1-38-17-20-12-11-19(16-28(20)43-3)30-29(34)25(13-14-40-30)23-7-5-9-24-22(23)8-6-10-27(24)41-31-26(33(35,36)37)15-21(18-39-2)32(42-31)44-4/h5,7,9,11-16,27,38-39H,6,8,10,17-18H2,1-4H3,(H,41,42)/t27-/m0/s1
InChIKeyOBHWVLKOTBWIQD-MHZLTWQESA-N
XLogP7.43
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.12
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine (CID 170696784) is N-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine is CNCc1ccc(-c2nccc(-c3cccc4c3CCC[C@@H]4Nc3nc(OC)c(CNC)cc3C(F)(F)F)c2Cl)cc1OC.
What is the InChIKey of N-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is OBHWVLKOTBWIQD-MHZLTWQESA-N. The full InChI is InChI=1S/C33H35ClF3N5O2/c1-38-17-20-12-11-19(16-28(20)43-3)30-29(34)25(13-14-40-30)23-7-5-9-24-22(23)8-6-10-27(24)41-31-26(33(35,36)37)15-21(18-39-2)32(42-31)44-4/h5,7,9,11-16,27,38-39H,6,8,10,17-18H2,1-4H3,(H,41,42)/t27-/m0/s1.
What are the key properties of N-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine?
N-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 626.12 g/mol, XLogP of 7.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170696784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).