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(3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C20H21ClF3N7O2 — CID 156539363

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCc1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc(OC[C@H](C)N)n1
InChIInChI=1S/C20H21ClF3N7O2/c1-10(25)8-33-16-5-12(4-11(2)27-16)28-18(32)30-9-19(3,20(22,23)24)17-13(30)7-26-15-6-14(21)29-31(15)17/h4-7,10H,8-9,25H2,1-3H3,(H,27,28,32)/t10-,19+/m0/s1
InChIKeyDAYPOXWEKVKHRW-APBUJDDRSA-N
MW483.88 g/mol
LogP3.68
Rot. Bonds4

About (3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156539363) has the molecular formula C20H21ClF3N7O2 and a molecular weight of 483.88 g/mol. Its IUPAC name is (3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539363
Molecular FormulaC20H21ClF3N7O2
Molecular Weight483.88 g/mol
Exact Mass483.14
IUPAC Name(3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCc1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc(OC[C@H](C)N)n1
InChIInChI=1S/C20H21ClF3N7O2/c1-10(25)8-33-16-5-12(4-11(2)27-16)28-18(32)30-9-19(3,20(22,23)24)17-13(30)7-26-15-6-14(21)29-31(15)17/h4-7,10H,8-9,25H2,1-3H3,(H,27,28,32)/t10-,19+/m0/s1
InChIKeyDAYPOXWEKVKHRW-APBUJDDRSA-N
XLogP3.68
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.88
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of (3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539363) is (3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for (3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for (3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is Cc1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc(OC[C@H](C)N)n1.
What is the InChIKey of (3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is DAYPOXWEKVKHRW-APBUJDDRSA-N. The full InChI is InChI=1S/C20H21ClF3N7O2/c1-10(25)8-33-16-5-12(4-11(2)27-16)28-18(32)30-9-19(3,20(22,23)24)17-13(30)7-26-15-6-14(21)29-31(15)17/h4-7,10H,8-9,25H2,1-3H3,(H,27,28,32)/t10-,19+/m0/s1.
What are the key properties of (3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 483.88 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[(2S)-2-aminopropoxy]-6-methyl-4-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 156539363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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