9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide

C29H27F3N6O3 — CID 170973755

IUPAC9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide
SMILESC=CC(=O)N1CCC(c2nc3c4cc(OC)c(C(=O)NCC(F)(F)F)cc4c4ccc5[nH]ncc5c4c3n2C)CC1
InChIInChI=1S/C29H27F3N6O3/c1-4-23(39)38-9-7-15(8-10-38)27-35-25-18-12-22(41-3)19(28(40)33-14-29(30,31)32)11-17(18)16-5-6-21-20(13-34-36-21)24(16)26(25)37(27)2/h4-6,11-13,15H,1,7-10,14H2,2-3H3,(H,33,40)(H,34,36)
InChIKeyUFAKWYUKPWTIGH-UHFFFAOYSA-N
MW564.57 g/mol
LogP4.95
Rot. Bonds5

About 9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide

9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide (PubChem CID 170973755) has the molecular formula C29H27F3N6O3 and a molecular weight of 564.57 g/mol. Its IUPAC name is 9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide.

Molecular Properties

Compound Name9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide
PubChem CID170973755
Molecular FormulaC29H27F3N6O3
Molecular Weight564.57 g/mol
Exact Mass564.21
IUPAC Name9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide
SMILESC=CC(=O)N1CCC(c2nc3c4cc(OC)c(C(=O)NCC(F)(F)F)cc4c4ccc5[nH]ncc5c4c3n2C)CC1
InChIInChI=1S/C29H27F3N6O3/c1-4-23(39)38-9-7-15(8-10-38)27-35-25-18-12-22(41-3)19(28(40)33-14-29(30,31)32)11-17(18)16-5-6-21-20(13-34-36-21)24(16)26(25)37(27)2/h4-6,11-13,15H,1,7-10,14H2,2-3H3,(H,33,40)(H,34,36)
InChIKeyUFAKWYUKPWTIGH-UHFFFAOYSA-N
XLogP4.95
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.57
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10889571, Example 141
CID 146508282
N-(4-(1H-benzo[d]imidazol-2-yl)phenyl)-3-(1H-indazol-5-yl)-4-methoxybenzamide
CID 44406363
(3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone
CID 137387559
US20240025884, Example 395
CID 170673134
N-(3-aminopropyl)-3-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-indazole-5-carboxamide
CID 172355470
US20240025884, Example 438
CID 170673174
(12aS)-N-(1H-indazol-5-yl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
CID 155526539
US20240101536, Example 37
CID 146458577
N-[[6-(3-methoxyphenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1H-indazole-4-carboxamide
CID 155167403
US20250346592, Example 115
CID 177774161
N-[2-(1H-1,3-Benzodiazol-2-YL)ethyl]-7-methoxy-1H,4H,5H-benzo[G]indazole-3-carboxamide
CID 20954122
N-{4-[2-(1-Ethyl-1H-1,3-benzodiazol-2-YL)ethyl]phenyl}-7-methoxy-1H,4H,5H-benzo[G]indazole-3-carboxamide
CID 50765543

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide?
The IUPAC name of 9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide (CID 170973755) is 9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide.
What is the SMILES notation for 9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide?
The canonical SMILES for 9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide is C=CC(=O)N1CCC(c2nc3c4cc(OC)c(C(=O)NCC(F)(F)F)cc4c4ccc5[nH]ncc5c4c3n2C)CC1.
What is the InChIKey of 9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide?
The InChIKey is UFAKWYUKPWTIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c1-4-23(39)38-9-7-15(8-10-38)27-35-25-18-12-22(41-3)19(28(40)33-14-29(30,31)32)11-17(18)16-5-6-21-20(13-34-36-21)24(16)26(25)37(27)2/h4-6,11-13,15H,1,7-10,14H2,2-3H3,(H,33,40)(H,34,36).
What are the key properties of 9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide?
9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide has a molecular weight of 564.57 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3-methyl-4-(1-prop-2-enoylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide is sourced from PubChem (CID 170973755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).