4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H28F3N7O3 — CID 168935130

IUPAC4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1ncc2n3c(nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c13)[C@@H]1CC[C@H](C1)NC(=O)CCOC/C=C/2
InChIInChI=1S/C30H28F3N7O3/c31-30(32,33)20-9-11-35-23(15-20)38-29(42)18-5-3-17(4-6-18)25-26-27(34)36-16-22-2-1-12-43-13-10-24(41)37-21-8-7-19(14-21)28(39-25)40(22)26/h1-6,9,11,15-16,19,21H,7-8,10,12-14H2,(H2,34,36)(H,37,41)(H,35,38,42)/b2-1+/t19-,21-/m1/s1
InChIKeyPWJGSUIBVZRRCR-QTNQTPCRSA-N
MW591.59 g/mol
LogP4.83
Rot. Bonds3

About 4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 168935130) has the molecular formula C30H28F3N7O3 and a molecular weight of 591.59 g/mol. Its IUPAC name is 4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID168935130
Molecular FormulaC30H28F3N7O3
Molecular Weight591.59 g/mol
Exact Mass591.22
IUPAC Name4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1ncc2n3c(nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c13)[C@@H]1CC[C@H](C1)NC(=O)CCOC/C=C/2
InChIInChI=1S/C30H28F3N7O3/c31-30(32,33)20-9-11-35-23(15-20)38-29(42)18-5-3-17(4-6-18)25-26-27(34)36-16-22-2-1-12-43-13-10-24(41)37-21-8-7-19(14-21)28(39-25)40(22)26/h1-6,9,11,15-16,19,21H,7-8,10,12-14H2,(H2,34,36)(H,37,41)(H,35,38,42)/b2-1+/t19-,21-/m1/s1
InChIKeyPWJGSUIBVZRRCR-QTNQTPCRSA-N
XLogP4.83
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 171800187
4-[8-amino-3-[(3R,6S)-6-methyl-1-(oxolane-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223015
4-[8-amino-5-methyl-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222735
4-[8-amino-3-[(3R)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510332
4-[8-amino-3-[(1R,3R)-3-aminocyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223028
4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71226152
2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]acetic acid
CID 145114131
N-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide
CID 168934550
4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89395270
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-5-phenylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223063
4-[3-[(7S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 77106653
N-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-3-methyloxetane-3-carboxamide
CID 71222792

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 168935130) is 4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncc2n3c(nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c13)[C@@H]1CC[C@H](C1)NC(=O)CCOC/C=C/2.
What is the InChIKey of 4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is PWJGSUIBVZRRCR-QTNQTPCRSA-N. The full InChI is InChI=1S/C30H28F3N7O3/c31-30(32,33)20-9-11-35-23(15-20)38-29(42)18-5-3-17(4-6-18)25-26-27(34)36-16-22-2-1-12-43-13-10-24(41)37-21-8-7-19(14-21)28(39-25)40(22)26/h1-6,9,11,15-16,19,21H,7-8,10,12-14H2,(H2,34,36)(H,37,41)(H,35,38,42)/b2-1+/t19-,21-/m1/s1.
What are the key properties of 4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 591.59 g/mol, XLogP of 4.83, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5R,12E)-17-amino-7-oxo-10-oxa-6,16,20,21-tetrazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 168935130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).