(3R)-11-chloro-N-[4-(difluoromethoxy)-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

C21H19ClF5N7O3 — CID 156540163

IUPAC(3R)-11-chloro-N-[4-(difluoromethoxy)-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
SMILESC[C@@]1(C(F)(F)F)CN(C(=O)Nc2cc(OC(F)F)cc(O[C@H]3CCNC3)n2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C21H19ClF5N7O3/c1-20(21(25,26)27)9-33(12-8-29-15-6-13(22)32-34(15)17(12)20)19(35)31-14-4-11(37-18(23)24)5-16(30-14)36-10-2-3-28-7-10/h4-6,8,10,18,28H,2-3,7,9H2,1H3,(H,30,31,35)/t10-,20+/m0/s1
InChIKeyZNXGHLSBSOKLCR-WVDJIFEKSA-N
MW547.87 g/mol
LogP3.99
Rot. Bonds5

About (3R)-11-chloro-N-[4-(difluoromethoxy)-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

(3R)-11-chloro-N-[4-(difluoromethoxy)-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 156540163) has the molecular formula C21H19ClF5N7O3 and a molecular weight of 547.87 g/mol. Its IUPAC name is (3R)-11-chloro-N-[4-(difluoromethoxy)-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 Name(3R)-11-chloro-N-[4-(difluoromethoxy)-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 CID156540163
Molecular FormulaC21H19ClF5N7O3
Molecular Weight547.87 g/mol
Exact Mass547.12
IUPAC Name(3R)-11-chloro-N-[4-(difluoromethoxy)-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
SMILESC[C@@]1(C(F)(F)F)CN(C(=O)Nc2cc(OC(F)F)cc(O[C@H]3CCNC3)n2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C21H19ClF5N7O3/c1-20(21(25,26)27)9-33(12-8-29-15-6-13(22)32-34(15)17(12)20)19(35)31-14-4-11(37-18(23)24)5-16(30-14)36-10-2-3-28-7-10/h4-6,8,10,18,28H,2-3,7,9H2,1H3,(H,30,31,35)/t10-,20+/m0/s1
InChIKeyZNXGHLSBSOKLCR-WVDJIFEKSA-N
XLogP3.99
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.87
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-11-chloro-N-[4-(difluoromethoxy)-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 (3R)-11-chloro-N-[4-(difluoromethoxy)-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 (3R)-11-chloro-N-[4-(difluoromethoxy)-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 156540163) is (3R)-11-chloro-N-[4-(difluoromethoxy)-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 (3R)-11-chloro-N-[4-(difluoromethoxy)-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 (3R)-11-chloro-N-[4-(difluoromethoxy)-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 C[C@@]1(C(F)(F)F)CN(C(=O)Nc2cc(OC(F)F)cc(O[C@H]3CCNC3)n2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-N-[4-(difluoromethoxy)-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 ZNXGHLSBSOKLCR-WVDJIFEKSA-N. The full InChI is InChI=1S/C21H19ClF5N7O3/c1-20(21(25,26)27)9-33(12-8-29-15-6-13(22)32-34(15)17(12)20)19(35)31-14-4-11(37-18(23)24)5-16(30-14)36-10-2-3-28-7-10/h4-6,8,10,18,28H,2-3,7,9H2,1H3,(H,30,31,35)/t10-,20+/m0/s1.
What are the key properties of (3R)-11-chloro-N-[4-(difluoromethoxy)-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?
(3R)-11-chloro-N-[4-(difluoromethoxy)-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 547.87 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 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)-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 156540163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).