(3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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

C22H21ClF5N7O3 — CID 156539438

IUPAC(3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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
SMILESCN1CC[C@H](Oc2cc(OC(F)F)cc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)n2)C1
InChIInChI=1S/C22H21ClF5N7O3/c1-21(22(26,27)28)10-34(13-8-29-16-7-14(23)32-35(16)18(13)21)20(36)31-15-5-12(38-19(24)25)6-17(30-15)37-11-3-4-33(2)9-11/h5-8,11,19H,3-4,9-10H2,1-2H3,(H,30,31,36)/t11-,21+/m0/s1
InChIKeyPANKRTWXQKIUOX-WIUDPPPLSA-N
MW561.90 g/mol
LogP4.33
Rot. Bonds5

About (3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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

(3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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 156539438) has the molecular formula C22H21ClF5N7O3 and a molecular weight of 561.90 g/mol. Its IUPAC name is (3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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 Name(3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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 CID156539438
Molecular FormulaC22H21ClF5N7O3
Molecular Weight561.90 g/mol
Exact Mass561.13
IUPAC Name(3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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
SMILESCN1CC[C@H](Oc2cc(OC(F)F)cc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)n2)C1
InChIInChI=1S/C22H21ClF5N7O3/c1-21(22(26,27)28)10-34(13-8-29-16-7-14(23)32-35(16)18(13)21)20(36)31-15-5-12(38-19(24)25)6-17(30-15)37-11-3-4-33(2)9-11/h5-8,11,19H,3-4,9-10H2,1-2H3,(H,30,31,36)/t11-,21+/m0/s1
InChIKeyPANKRTWXQKIUOX-WIUDPPPLSA-N
XLogP4.33
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.90
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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 (3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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 (3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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 156539438) is (3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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 (3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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 (3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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 CN1CC[C@H](Oc2cc(OC(F)F)cc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)n2)C1.
What is the InChIKey of (3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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 PANKRTWXQKIUOX-WIUDPPPLSA-N. The full InChI is InChI=1S/C22H21ClF5N7O3/c1-21(22(26,27)28)10-34(13-8-29-16-7-14(23)32-35(16)18(13)21)20(36)31-15-5-12(38-19(24)25)6-17(30-15)37-11-3-4-33(2)9-11/h5-8,11,19H,3-4,9-10H2,1-2H3,(H,30,31,36)/t11-,21+/m0/s1.
What are the key properties of (3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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?
(3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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 561.90 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[4-(difluoromethoxy)-6-[(3S)-1-methylpyrrolidin-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 156539438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).