5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid

C51H44Cl2F2N10O6 — CID 88533027

IUPAC5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(NC1(c2ccc(-c3nn[nH]n3)cc2)CC1)c1cc(Cl)cnc1N1CC(Oc2cccc(F)c2)C1.O=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CCC(Oc4cccc(F)c4)C3)CC2)cc1
InChIInChI=1S/C26H23ClFN3O4.C25H21ClFN7O2/c27-18-12-22(24(32)30-26(9-10-26)17-6-4-16(5-7-17)25(33)34)23(29-14-18)31-11-8-21(15-31)35-20-3-1-2-19(28)13-20;26-17-10-21(23(28-12-17)34-13-20(14-34)36-19-3-1-2-18(27)11-19)24(35)29-25(8-9-25)16-6-4-15(5-7-16)22-30-32-33-31-22/h1-7,12-14,21H,8-11,15H2,(H,30,32)(H,33,34);1-7,10-12,20H,8-9,13-14H2,(H,29,35)(H,30,31,32,33)
InChIKeyHMWMIBPRXMFSGM-UHFFFAOYSA-N
MW1001.88 g/mol
LogP8.39
Rot. Bonds14

About 5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid

5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 88533027) has the molecular formula C51H44Cl2F2N10O6 and a molecular weight of 1001.88 g/mol. Its IUPAC name is 5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID88533027
Molecular FormulaC51H44Cl2F2N10O6
Molecular Weight1001.88 g/mol
Exact Mass1000.28
IUPAC Name5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(NC1(c2ccc(-c3nn[nH]n3)cc2)CC1)c1cc(Cl)cnc1N1CC(Oc2cccc(F)c2)C1.O=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CCC(Oc4cccc(F)c4)C3)CC2)cc1
InChIInChI=1S/C26H23ClFN3O4.C25H21ClFN7O2/c27-18-12-22(24(32)30-26(9-10-26)17-6-4-16(5-7-17)25(33)34)23(29-14-18)31-11-8-21(15-31)35-20-3-1-2-19(28)13-20;26-17-10-21(23(28-12-17)34-13-20(14-34)36-19-3-1-2-18(27)11-19)24(35)29-25(8-9-25)16-6-4-15(5-7-16)22-30-32-33-31-22/h1-7,12-14,21H,8-11,15H2,(H,30,32)(H,33,34);1-7,10-12,20H,8-9,13-14H2,(H,29,35)(H,30,31,32,33)
InChIKeyHMWMIBPRXMFSGM-UHFFFAOYSA-N
XLogP8.39
TPSA200.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.88
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid (CID 88533027) is 5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid is O=C(NC1(c2ccc(-c3nn[nH]n3)cc2)CC1)c1cc(Cl)cnc1N1CC(Oc2cccc(F)c2)C1.O=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CCC(Oc4cccc(F)c4)C3)CC2)cc1.
What is the InChIKey of 5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is HMWMIBPRXMFSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O4.C25H21ClFN7O2/c27-18-12-22(24(32)30-26(9-10-26)17-6-4-16(5-7-17)25(33)34)23(29-14-18)31-11-8-21(15-31)35-20-3-1-2-19(28)13-20;26-17-10-21(23(28-12-17)34-13-20(14-34)36-19-3-1-2-18(27)11-19)24(35)29-25(8-9-25)16-6-4-15(5-7-16)22-30-32-33-31-22/h1-7,12-14,21H,8-11,15H2,(H,30,32)(H,33,34);1-7,10-12,20H,8-9,13-14H2,(H,29,35)(H,30,31,32,33).
What are the key properties of 5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?
5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 1001.88 g/mol, XLogP of 8.39, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 88533027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).