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

C22H23ClF3N7O3 — CID 156539338

IUPAC11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCOc1c(C)cc(NC(=O)N2CC(C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)nc1O[C@H]1CCNC1
InChIInChI=1S/C22H23ClF3N7O3/c1-11-6-15(29-19(17(11)35-3)36-12-4-5-27-8-12)30-20(34)32-10-21(2,22(24,25)26)18-13(32)9-28-16-7-14(23)31-33(16)18/h6-7,9,12,27H,4-5,8,10H2,1-3H3,(H,29,30,34)/t12-,21?/m0/s1
InChIKeyUPWZRLDNPDGEMM-SXWUCCAISA-N
MW525.92 g/mol
LogP3.71
Rot. Bonds4

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

11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-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 156539338) has the molecular formula C22H23ClF3N7O3 and a molecular weight of 525.92 g/mol. Its IUPAC name is 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-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 Name11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539338
Molecular FormulaC22H23ClF3N7O3
Molecular Weight525.92 g/mol
Exact Mass525.15
IUPAC Name11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCOc1c(C)cc(NC(=O)N2CC(C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)nc1O[C@H]1CCNC1
InChIInChI=1S/C22H23ClF3N7O3/c1-11-6-15(29-19(17(11)35-3)36-12-4-5-27-8-12)30-20(34)32-10-21(2,22(24,25)26)18-13(32)9-28-16-7-14(23)31-33(16)18/h6-7,9,12,27H,4-5,8,10H2,1-3H3,(H,29,30,34)/t12-,21?/m0/s1
InChIKeyUPWZRLDNPDGEMM-SXWUCCAISA-N
XLogP3.71
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.92
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-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 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-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 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539338) is 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-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 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-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 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is COc1c(C)cc(NC(=O)N2CC(C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)nc1O[C@H]1CCNC1.
What is the InChIKey of 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-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 UPWZRLDNPDGEMM-SXWUCCAISA-N. The full InChI is InChI=1S/C22H23ClF3N7O3/c1-11-6-15(29-19(17(11)35-3)36-12-4-5-27-8-12)30-20(34)32-10-21(2,22(24,25)26)18-13(32)9-28-16-7-14(23)31-33(16)18/h6-7,9,12,27H,4-5,8,10H2,1-3H3,(H,29,30,34)/t12-,21?/m0/s1.
What are the key properties of 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-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 525.92 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-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 156539338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).