N-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide

C38H36F3N5O2S — CID 162624252

IUPACN-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide
SMILESC[C@]12CCc3nc(-c4cccc(Oc5cccc(C(F)(F)F)n5)c4)sc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\NC(=O)c3ccncc3)CC[C@@H]12
InChIInChI=1S/C38H36F3N5O2S/c1-36-18-14-29-33(49-35(43-29)23-5-3-6-24(21-23)48-32-8-4-7-31(44-32)38(39,40)41)28(36)10-9-25-26-11-12-30(37(26,2)17-13-27(25)36)45-46-34(47)22-15-19-42-20-16-22/h3-8,10,15-16,19-21,25-27H,9,11-14,17-18H2,1-2H3,(H,46,47)/b45-30-/t25-,26-,27-,36+,37-/m0/s1
InChIKeyHXCBEAJOYVEXNE-LNUQNXASSA-N
MW683.80 g/mol
LogP9.38
Rot. Bonds5

About N-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide

N-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide (PubChem CID 162624252) has the molecular formula C38H36F3N5O2S and a molecular weight of 683.80 g/mol. Its IUPAC name is N-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide
PubChem CID162624252
Molecular FormulaC38H36F3N5O2S
Molecular Weight683.80 g/mol
Exact Mass683.25
IUPAC NameN-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide
SMILESC[C@]12CCc3nc(-c4cccc(Oc5cccc(C(F)(F)F)n5)c4)sc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\NC(=O)c3ccncc3)CC[C@@H]12
InChIInChI=1S/C38H36F3N5O2S/c1-36-18-14-29-33(49-35(43-29)23-5-3-6-24(21-23)48-32-8-4-7-31(44-32)38(39,40)41)28(36)10-9-25-26-11-12-30(37(26,2)17-13-27(25)36)45-46-34(47)22-15-19-42-20-16-22/h3-8,10,15-16,19-21,25-27H,9,11-14,17-18H2,1-2H3,(H,46,47)/b45-30-/t25-,26-,27-,36+,37-/m0/s1
InChIKeyHXCBEAJOYVEXNE-LNUQNXASSA-N
XLogP9.38
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.80
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide (CID 162624252) is N-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide is C[C@]12CCc3nc(-c4cccc(Oc5cccc(C(F)(F)F)n5)c4)sc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\NC(=O)c3ccncc3)CC[C@@H]12.
What is the InChIKey of N-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is HXCBEAJOYVEXNE-LNUQNXASSA-N. The full InChI is InChI=1S/C38H36F3N5O2S/c1-36-18-14-29-33(49-35(43-29)23-5-3-6-24(21-23)48-32-8-4-7-31(44-32)38(39,40)41)28(36)10-9-25-26-11-12-30(37(26,2)17-13-27(25)36)45-46-34(47)22-15-19-42-20-16-22/h3-8,10,15-16,19-21,25-27H,9,11-14,17-18H2,1-2H3,(H,46,47)/b45-30-/t25-,26-,27-,36+,37-/m0/s1.
What are the key properties of N-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide?
N-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 683.80 g/mol, XLogP of 9.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 162624252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).